Monoterpenoids

A diverse, modified class of terpenoids comprising two isoprene units and containing oxygen functionality or missing a methyl group; they have relevance to the pharmaceutical, cosmetic, agricultural, and food industries.

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(+)-3-Carene

CAS: 498-15-7 Molecular Formula: C10H16 Molecular Weight (g/mol): 136.24 MDL Number: MFCD00066417 InChI Key: BQOFWKZOCNGFEC-BDAKNGLRSA-N IUPAC Name: (1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene SMILES: CC1=CC[C@@H]2[C@H](C1)C2(C)C

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CAS	498-15-7
Molecular Weight (g/mol)	136.24
MDL Number	MFCD00066417
SMILES	CC1=CC[C@@H]2[C@H](C1)C2(C)C
IUPAC Name	(1S,6R)-3,7,7-trimethylbicyclo[4.1.0]hept-3-ene
InChI Key	BQOFWKZOCNGFEC-BDAKNGLRSA-N
Molecular Formula	C10H16

Flurbiprofen 98.0+%, TCI America™

CAS: 5104-49-4 Molecular Formula: C15H13FO2 Molecular Weight (g/mol): 244.27 MDL Number: MFCD00079303 InChI Key: SYTBZMRGLBWNTM-UHFFFAOYNA-N Synonym: flurbiprofen,ansaid,froben,antadys,cebutid,flurofen,anside,flurbiprofene,flurbiprofeno,flurbiprofenum PubChem CID: 3394 ChEBI: CHEBI:5130 IUPAC Name: 2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoic acid SMILES: CC(C(O)=O)C1=CC=C(C(F)=C1)C1=CC=CC=C1

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PubChem CID	3394
CAS	5104-49-4
Molecular Weight (g/mol)	244.27
ChEBI	CHEBI:5130
MDL Number	MFCD00079303
SMILES	CC(C(O)=O)C1=CC=C(C(F)=C1)C1=CC=CC=C1
Synonym	flurbiprofen,ansaid,froben,antadys,cebutid,flurofen,anside,flurbiprofene,flurbiprofeno,flurbiprofenum
IUPAC Name	2-{2-fluoro-[1,1'-biphenyl]-4-yl}propanoic acid
InChI Key	SYTBZMRGLBWNTM-UHFFFAOYNA-N
Molecular Formula	C15H13FO2

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(+)-Dihydrocarvone, 98%, mixture of isomers

CAS: 5524-05-0 Molecular Formula: C₁₀H₁₆O Molecular Weight (g/mol): 152.24 MDL Number: MFCD00001636 InChI Key: AZOCECCLWFDTAP-RKDXNWHRSA-N Synonym: +-dihydrocarvone,d-dihydrocarvone,1r,4r-dihydrocarvone,e-dihydrocarvone,unii-vta43h364z,2r-trans-2-methyl-5-1-methylvinyl cyclohexan-1-one,2r,5r-2-methyl-5-isopropenylcyclohexanone,2r,5r-5-isopropenyl-2-methylcyclohexanone,2r,5r-2-methyl-5-prop-1-en-2-yl cyclohexanone,cyclohexanone, 2-methyl-5-1-methylethenyl-, 2r,5r PubChem CID: 22227 ChEBI: CHEBI:154 IUPAC Name: (2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one SMILES: CC1CCC(CC1=O)C(=C)C

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PubChem CID	22227
CAS	5524-05-0
Molecular Weight (g/mol)	152.24
ChEBI	CHEBI:154
MDL Number	MFCD00001636
SMILES	CC1CCC(CC1=O)C(=C)C
Synonym	+-dihydrocarvone,d-dihydrocarvone,1r,4r-dihydrocarvone,e-dihydrocarvone,unii-vta43h364z,2r-trans-2-methyl-5-1-methylvinyl cyclohexan-1-one,2r,5r-2-methyl-5-isopropenylcyclohexanone,2r,5r-5-isopropenyl-2-methylcyclohexanone,2r,5r-2-methyl-5-prop-1-en-2-yl cyclohexanone,cyclohexanone, 2-methyl-5-1-methylethenyl-, 2r,5r
IUPAC Name	(2R,5R)-2-methyl-5-prop-1-en-2-ylcyclohexan-1-one
InChI Key	AZOCECCLWFDTAP-RKDXNWHRSA-N
Molecular Formula	C₁₀H₁₆O

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trans-(+)-Chrysanthemic acid, 99+%

CAS: 4638-92-0 Molecular Formula: C₁₀H₁₆O₂ Molecular Weight (g/mol): 168.23 MDL Number: MFCD01941572 InChI Key: XLOPRKKSAJMMEW-JGVFFNPUSA-N Synonym: --trans-chrysanthemic acid,1s,3s-2,2-dimethyl-3-2-methylprop-1-en-1-yl cyclopropanecarboxylic acid,chrysanthemic acid l-trans,l-trans-chrysanthemic acid,1s-trans-2,2-dimethyl-3-2-methyl-1-propenyl cyclopropanecarboxylic acid,1s-trans-2,2-dimethyl-3-2-methylprop-1-enyl cyclopropanecarboxylic acid,--trans-chrysanthemumsaeure,cyclopropanecarboxylic acid, 2,2-dimethyl-3-2-methylpropenyl-, 1s-trans,4-09-00-00169 beilstein handbook reference,chrysanthemic acid dl-trans-form PubChem CID: 33607 ChEBI: CHEBI:39102 IUPAC Name: (1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid SMILES: CC(=CC1C(C1(C)C)C(=O)O)C

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PubChem CID	33607
CAS	4638-92-0
Molecular Weight (g/mol)	168.23
ChEBI	CHEBI:39102
MDL Number	MFCD01941572
SMILES	CC(=CC1C(C1(C)C)C(=O)O)C
Synonym	--trans-chrysanthemic acid,1s,3s-2,2-dimethyl-3-2-methylprop-1-en-1-yl cyclopropanecarboxylic acid,chrysanthemic acid l-trans,l-trans-chrysanthemic acid,1s-trans-2,2-dimethyl-3-2-methyl-1-propenyl cyclopropanecarboxylic acid,1s-trans-2,2-dimethyl-3-2-methylprop-1-enyl cyclopropanecarboxylic acid,--trans-chrysanthemumsaeure,cyclopropanecarboxylic acid, 2,2-dimethyl-3-2-methylpropenyl-, 1s-trans,4-09-00-00169 beilstein handbook reference,chrysanthemic acid dl-trans-form
IUPAC Name	(1S,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylic acid
InChI Key	XLOPRKKSAJMMEW-JGVFFNPUSA-N
Molecular Formula	C₁₀H₁₆O₂

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(1R,2S,5R)-(-)-Menthyl (S)-p-toluenesulfinate, 98%

CAS: 1517-82-4 Molecular Formula: C₁₇H₂₆O₂S Molecular Weight (g/mol): 294.46 InChI Key: NQICGNSARVCSGJ-DSRNLFJRSA-N Synonym: 1r,2s,5r---menthyl s-p-toluenesulfinate,4-methylbenzenesulfinic acid 1r,5r-2-isopropyl-5-methylcyclohexyl ester PubChem CID: 101348873 IUPAC Name: [(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfinate SMILES: CC1CCC(C(C1)OS(=O)C2=CC=C(C=C2)C)C(C)C

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Specifications

PubChem CID	101348873
CAS	1517-82-4
Molecular Weight (g/mol)	294.46
SMILES	CC1CCC(C(C1)OS(=O)C2=CC=C(C=C2)C)C(C)C
Synonym	1r,2s,5r---menthyl s-p-toluenesulfinate,4-methylbenzenesulfinic acid 1r,5r-2-isopropyl-5-methylcyclohexyl ester
IUPAC Name	[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-methylbenzenesulfinate
InChI Key	NQICGNSARVCSGJ-DSRNLFJRSA-N
Molecular Formula	C₁₇H₂₆O₂S

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Menthofuran, 95%

CAS: 494-90-6 Molecular Formula: C10H14O Molecular Weight (g/mol): 150.221 MDL Number: MFCD00041851 InChI Key: YGWKXXYGDYYFJU-UHFFFAOYSA-N Synonym: menthofuran,menthofurane,3,9-epoxy-p-mentha-3,8-diene,benzofuran, 4,5,6,7-tetrahydro-3,6-dimethyl,p-mentha-3,8-diene, 3,9-epoxy,4,5,6,7-tetrahydro-3,6-dimethylbenzofuran,fema no. 3235,4,5,6,7-tetrahydro-3,6-dimethylcoumarone,r-menthofuran,3,6-dimethyl-4,5,6,7-tetrahydrobenzo 2,1-b furan PubChem CID: 329983 ChEBI: CHEBI:50542 IUPAC Name: 3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran SMILES: CC1CCC2=C(C1)OC=C2C

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PubChem CID	329983
CAS	494-90-6
Molecular Weight (g/mol)	150.221
ChEBI	CHEBI:50542
MDL Number	MFCD00041851
SMILES	CC1CCC2=C(C1)OC=C2C
Synonym	menthofuran,menthofurane,3,9-epoxy-p-mentha-3,8-diene,benzofuran, 4,5,6,7-tetrahydro-3,6-dimethyl,p-mentha-3,8-diene, 3,9-epoxy,4,5,6,7-tetrahydro-3,6-dimethylbenzofuran,fema no. 3235,4,5,6,7-tetrahydro-3,6-dimethylcoumarone,r-menthofuran,3,6-dimethyl-4,5,6,7-tetrahydrobenzo 2,1-b furan
IUPAC Name	3,6-dimethyl-4,5,6,7-tetrahydro-1-benzofuran
InChI Key	YGWKXXYGDYYFJU-UHFFFAOYSA-N
Molecular Formula	C10H14O

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(S)-(-)-Limonene, 97%

CAS: 5989-54-8 Molecular Formula: C10H16 Molecular Weight (g/mol): 136.238 MDL Number: MFCD00001558 InChI Key: XMGQYMWWDOXHJM-SNVBAGLBSA-N Synonym: --limonene,l-limonene,s---limonene,s-limonene,--4s-limonene,--s-limonene,s-p-mentha-1,8-diene,unii-47maj1y2ne,4s-limonene,p-mentha-1,8-diene, s-- PubChem CID: 439250 ChEBI: CHEBI:15383 IUPAC Name: (4S)-1-methyl-4-prop-1-en-2-ylcyclohexene SMILES: CC1=CCC(CC1)C(=C)C

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PubChem CID	439250
CAS	5989-54-8
Molecular Weight (g/mol)	136.238
ChEBI	CHEBI:15383
MDL Number	MFCD00001558
SMILES	CC1=CCC(CC1)C(=C)C
Synonym	--limonene,l-limonene,s---limonene,s-limonene,--4s-limonene,--s-limonene,s-p-mentha-1,8-diene,unii-47maj1y2ne,4s-limonene,p-mentha-1,8-diene, s--
IUPAC Name	(4S)-1-methyl-4-prop-1-en-2-ylcyclohexene
InChI Key	XMGQYMWWDOXHJM-SNVBAGLBSA-N
Molecular Formula	C10H16

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Geraniol, 99%

CAS: 106-24-1 Molecular Formula: C₁₀H₁₈O Molecular Weight (g/mol): 154.25 MDL Number: MFCD00002917 InChI Key: GLZPCOQZEFWAFX-JXMROGBWSA-N Synonym: geraniol,lemonol,geranyl alcohol,trans-geraniol,e-geraniol,e-nerol,trans-3,7-dimethyl-2,6-octadien-1-ol,e-3,7-dimethylocta-2,6-dien-1-ol,2e-3,7-dimethylocta-2,6-dien-1-ol,geraniol extra PubChem CID: 637566 ChEBI: CHEBI:17447 IUPAC Name: (2E)-3,7-dimethylocta-2,6-dien-1-ol SMILES: CC(=CCCC(=CCO)C)C

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Specifications

PubChem CID	637566
CAS	106-24-1
Molecular Weight (g/mol)	154.25
ChEBI	CHEBI:17447
MDL Number	MFCD00002917
SMILES	CC(=CCCC(=CCO)C)C
Synonym	geraniol,lemonol,geranyl alcohol,trans-geraniol,e-geraniol,e-nerol,trans-3,7-dimethyl-2,6-octadien-1-ol,e-3,7-dimethylocta-2,6-dien-1-ol,2e-3,7-dimethylocta-2,6-dien-1-ol,geraniol extra
IUPAC Name	(2E)-3,7-dimethylocta-2,6-dien-1-ol
InChI Key	GLZPCOQZEFWAFX-JXMROGBWSA-N
Molecular Formula	C₁₀H₁₈O

Pulegone, 92%, pract.

CAS: 89-82-7 Molecular Formula: C₁₀H₁₆O Molecular Weight (g/mol): 152.24 MDL Number: MFCD00063000 InChI Key: NZGWDASTMWDZIW-QMMMGPOBSA-N Synonym: --pulegone,s---pulegone,pulegone,-,unii-hl7z89m60h,cyclohexanone, 5-methyl-2-1-methylethylidene-, s,s-p-menth-4 8-en-3-one,s-2-isopropylidene-5-methylcyclohexanone,5s-5-methyl-2-propan-2-ylidenecyclohexan-1-one PubChem CID: 638012 ChEBI: CHEBI:81226 IUPAC Name: (5S)-5-methyl-2-propan-2-ylidenecyclohexan-1-one SMILES: CC1CCC(=C(C)C)C(=O)C1

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Specifications

PubChem CID	638012
CAS	89-82-7
Molecular Weight (g/mol)	152.24
ChEBI	CHEBI:81226
MDL Number	MFCD00063000
SMILES	CC1CCC(=C(C)C)C(=O)C1
Synonym	--pulegone,s---pulegone,pulegone,-,unii-hl7z89m60h,cyclohexanone, 5-methyl-2-1-methylethylidene-, s,s-p-menth-4 8-en-3-one,s-2-isopropylidene-5-methylcyclohexanone,5s-5-methyl-2-propan-2-ylidenecyclohexan-1-one
IUPAC Name	(5S)-5-methyl-2-propan-2-ylidenecyclohexan-1-one
InChI Key	NZGWDASTMWDZIW-QMMMGPOBSA-N
Molecular Formula	C₁₀H₁₆O

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Thermo Scientific Chemicals Thymolphthalein, ACS reagent

CAS: 125-20-2 Molecular Formula: C₂₈H₃₀O₄ Molecular Weight (g/mol): 430.53 InChI Key: LDKDGDIWEUUXSH-UHFFFAOYSA-N Synonym: thymolphthalein,thymophthalein,unii-yg5i28wsqp,yg5i28wsqp,phenolphthalein, 5',5-diisopropyl-2',2-dimethyl,3,3-bis 4-hydroxy-5-isopropyl-2-methylphenyl-2-benzofuran-1 3h-one,1 3h-isobenzofuranone, 3,3-bis 4-hydroxy-2-methyl-5-1-methylethyl phenyl,5',5-diisopropyl-2',2-dimethylphenolphthalein,3,3-bis 4-hydroxy-2-methyl-5-propan-2-ylphenyl-2-benzofuran-1-one PubChem CID: 31316 IUPAC Name: 3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one SMILES: CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O

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Specifications

PubChem CID	31316
CAS	125-20-2
Molecular Weight (g/mol)	430.53
SMILES	CC1=CC(=C(C=C1C2(C3=CC=CC=C3C(=O)O2)C4=CC(=C(C=C4C)O)C(C)C)C(C)C)O
Synonym	thymolphthalein,thymophthalein,unii-yg5i28wsqp,yg5i28wsqp,phenolphthalein, 5',5-diisopropyl-2',2-dimethyl,3,3-bis 4-hydroxy-5-isopropyl-2-methylphenyl-2-benzofuran-1 3h-one,1 3h-isobenzofuranone, 3,3-bis 4-hydroxy-2-methyl-5-1-methylethyl phenyl,5',5-diisopropyl-2',2-dimethylphenolphthalein,3,3-bis 4-hydroxy-2-methyl-5-propan-2-ylphenyl-2-benzofuran-1-one
IUPAC Name	3,3-bis(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-2-benzofuran-1-one
InChI Key	LDKDGDIWEUUXSH-UHFFFAOYSA-N
Molecular Formula	C₂₈H₃₀O₄

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(-)-beta-Citronellol, 97%

CAS: 7540-51-4 Molecular Formula: C10H20O Molecular Weight (g/mol): 156.269 MDL Number: MFCD00063214 InChI Key: QMVPMAAFGQKVCJ-JTQLQIEISA-N Synonym: --citronellol,s-3,7-dimethyloct-6-en-1-ol,--beta-citronellol,s---citronellol,beta-rhodinol,s---beta-citronellol,s-citronellol,--3,7-dimethyloct-6-en-1-ol,3s-3,7-dimethyloct-6-en-1-ol,unii-8rsy5y5658 PubChem CID: 7793 ChEBI: CHEBI:88 IUPAC Name: (3S)-3,7-dimethyloct-6-en-1-ol SMILES: CC(CCC=C(C)C)CCO

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Specifications

PubChem CID	7793
CAS	7540-51-4
Molecular Weight (g/mol)	156.269
ChEBI	CHEBI:88
MDL Number	MFCD00063214
SMILES	CC(CCC=C(C)C)CCO
Synonym	--citronellol,s-3,7-dimethyloct-6-en-1-ol,--beta-citronellol,s---citronellol,beta-rhodinol,s---beta-citronellol,s-citronellol,--3,7-dimethyloct-6-en-1-ol,3s-3,7-dimethyloct-6-en-1-ol,unii-8rsy5y5658
IUPAC Name	(3S)-3,7-dimethyloct-6-en-1-ol
InChI Key	QMVPMAAFGQKVCJ-JTQLQIEISA-N
Molecular Formula	C10H20O

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L(-)-Borneol, 97%

CAS: 464-45-9 Molecular Formula: C10H18O Molecular Weight (g/mol): 154.25 MDL Number: MFCD00003759,MFCD00066426,MFCD00066427 InChI Key: DTGKSKDOIYIVQL-NQMVMOMDSA-N Synonym: --borneol,borneol,l-borneol,1s,2r,4s-1,7,7-trimethylbicyclo 2.2.1 heptan-2-ol,linderol,1s-endo---borneol,borneo camphor,bornyl alcohol,sumatra camphor,dl-borneol PubChem CID: 1201518 ChEBI: CHEBI:15394 IUPAC Name: (1S,3R,4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol SMILES: CC1(C)[C@@H]2CC[C@]1(C)[C@H](O)C2

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Specifications

PubChem CID	1201518
CAS	464-45-9
Molecular Weight (g/mol)	154.25
ChEBI	CHEBI:15394
MDL Number	MFCD00003759,MFCD00066426,MFCD00066427
SMILES	CC1(C)[C@@H]2CC[C@]1(C)[C@H](O)C2
Synonym	--borneol,borneol,l-borneol,1s,2r,4s-1,7,7-trimethylbicyclo 2.2.1 heptan-2-ol,linderol,1s-endo---borneol,borneo camphor,bornyl alcohol,sumatra camphor,dl-borneol
IUPAC Name	(1S,3R,4S)-4,7,7-trimethylbicyclo[2.2.1]heptan-3-ol
InChI Key	DTGKSKDOIYIVQL-NQMVMOMDSA-N
Molecular Formula	C10H18O

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(1R,E)-(+)-Camphorquinone 3-oxime, 99%, Thermo Scientific Chemicals

CAS: 31571-14-9 Molecular Formula: C10H15NO2 Molecular Weight (g/mol): 181.235 MDL Number: MFCD00074848 InChI Key: YRNPDSREMSMKIY-WKEGUHRASA-N Synonym: anti-1r-+-camphorquinone3-oxime,1s,4r-2-hydroxyimino-4,7,7-trimethylbicyclo 2.2.1 heptan-3-one PubChem CID: 23308125 IUPAC Name: (1R,4R)-2-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptan-3-one SMILES: CC1(C2CCC1(C(=O)C2=NO)C)C

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Specifications

PubChem CID	23308125
CAS	31571-14-9
Molecular Weight (g/mol)	181.235
MDL Number	MFCD00074848
SMILES	CC1(C2CCC1(C(=O)C2=NO)C)C
Synonym	anti-1r-+-camphorquinone3-oxime,1s,4r-2-hydroxyimino-4,7,7-trimethylbicyclo 2.2.1 heptan-3-one
IUPAC Name	(1R,4R)-2-hydroxyimino-4,7,7-trimethylbicyclo[2.2.1]heptan-3-one
InChI Key	YRNPDSREMSMKIY-WKEGUHRASA-N
Molecular Formula	C10H15NO2

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4-Isopropylbenzoic acid, 98+%

CAS: 536-66-3 Molecular Formula: C₁₀H₁₂O₂ Molecular Weight (g/mol): 164.2 MDL Number: MFCD00002564 InChI Key: CKMXAIVXVKGGFM-UHFFFAOYSA-N Synonym: 4-isopropylbenzoic acid,cuminic acid,cumic acid,p-isopropylbenzoic acid,4-1-methylethyl benzoic acid,benzoic acid, 4-1-methylethyl,4-propan-2-yl benzoic acid,benzoic acid, p-isopropyl,p-cumic acid,4-isopropyl benzoic acid PubChem CID: 10820 ChEBI: CHEBI:28122 IUPAC Name: 4-propan-2-ylbenzoic acid SMILES: CC(C)C1=CC=C(C=C1)C(=O)O

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Specifications

PubChem CID	10820
CAS	536-66-3
Molecular Weight (g/mol)	164.2
ChEBI	CHEBI:28122
MDL Number	MFCD00002564
SMILES	CC(C)C1=CC=C(C=C1)C(=O)O
Synonym	4-isopropylbenzoic acid,cuminic acid,cumic acid,p-isopropylbenzoic acid,4-1-methylethyl benzoic acid,benzoic acid, 4-1-methylethyl,4-propan-2-yl benzoic acid,benzoic acid, p-isopropyl,p-cumic acid,4-isopropyl benzoic acid
IUPAC Name	4-propan-2-ylbenzoic acid
InChI Key	CKMXAIVXVKGGFM-UHFFFAOYSA-N
Molecular Formula	C₁₀H₁₂O₂

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DL-Menthol, 98+%

CAS: 89-78-1 Molecular Formula: C10H20O Molecular Weight (g/mol): 156.269 MDL Number: MFCD00001484 InChI Key: NOOLISFMXDJSKH-IVZWLZJFSA-N Synonym: menthol,dl-menthol,2-isopropyl-5-methylcyclohexanol,menthyl alcohol,cyclohexanol, 5-methyl-2-1-methylethyl,p-menthan-3-ol,racementhol,caswell no. 540,3-p-menthol,+-neo-menthol PubChem CID: 6566020 IUPAC Name: (1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol SMILES: CC1CCC(C(C1)O)C(C)C

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Specifications

PubChem CID	6566020
CAS	89-78-1
Molecular Weight (g/mol)	156.269
MDL Number	MFCD00001484
SMILES	CC1CCC(C(C1)O)C(C)C
Synonym	menthol,dl-menthol,2-isopropyl-5-methylcyclohexanol,menthyl alcohol,cyclohexanol, 5-methyl-2-1-methylethyl,p-menthan-3-ol,racementhol,caswell no. 540,3-p-menthol,+-neo-menthol
IUPAC Name	(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexan-1-ol
InChI Key	NOOLISFMXDJSKH-IVZWLZJFSA-N
Molecular Formula	C10H20O

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