Basic information
- CAS
23811-48-5- Standard SMILES
C=C[C@]1(C)CC[C@@H](C(C)(C)O)C[C@H]1C(=C)C- InChIKey
GFJIQNADMLPFOW-VNHYZAJKSA-N- Molecular formula
- C15H26O
- Average molar mass
- 222.37 g/mol
- Monoisotopic mass
- 222.19836545
Overview
Elemol is a sesquiterpenoid that is isopropanol which is substituted at position 2 by a (3S,4S)-3-isopropenyl-4-methyl-4-vinylcyclohexyl group. It has a role as a fragrance and a plant metabolite. It is a sesquiterpenoid, a tertiary alcohol and an olefinic compound.
Names & identifiers
- Preferred name
- Elemol
- IUPAC
- 2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-ol
- English name
- (1S,2S,4R)-(-)-alpha,alpha-dimethyl-1-vinyl-o-menth-8-ene-4-methanol
- Molecular formula
- C15H26O
- Molecular weight
- 222.37
Names & synonyms
Elemol639-99-6ALPHA-ELEMOLL92AJ7G06I2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]propan-2-olCHEBI:141221Cyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, (1R-(1alpha,3alpha,4beta))-Cyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, (1R,3S,4S)-2-((1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)propan-2-olCyclohexanemethanol, 4-ethenyl-alpha,alpha,4-trimethyl-3-(1-methylethenyl)-, [1R-(1alpha,3alpha,4beta)]-RefChem:1364752-((1R,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl)propan-2-ol
Show more names
Cyclohexanemethanol,4-ethenyl-a,a,4-trimethyl-3-(1-methylethenyl)-, (1R,3S,4S)-Cyclohexanemethanol, 4-ethenyl-α,α,4-trimethyl-3-(1-methylethenyl)-, (1R,3S,4S)-AI300210β-elemolAI3-00210AI3 00210
211-360-52-((1R,3S,4S)-4-Methyl-3-(prop-1-en-2-yl)-4-vinylcyclohexyl)propan-2-ol2-[(1r,3s,4s)-4-ethenyl-4-methyl-3-(prop-1-en-2-yl)cyclohexyl]propan-2-ol(1S,2S,4R)-(-)-alpha,alpha-Dimethyl-1-vinyl-o-menth-8-ene-4-methanol.alpha.-Elemol.beta.-ElemolUNII-L92AJ7G06Ibeta-elemol
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 290
Experimental & physicochemical properties
FragrancesFragrance Ingredient (Elemol) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Endocrine DisruptorsPotential endocrine disrupting compound
Physicochemical properties
- Melting point
- 46 °C · 46 °C
- Boiling point
- 152 · 152-156 °C(Press: 17 Torr)
- Density
- 0.9411 g/cm3 · 0.9411 g/cm3
- FLAVIS Number
- 2.149 · 02.149 | (-)-alpha-Elemol
- pka
- 15.18 · 15.18±0.29(Predicted)
- Odor
- 100 % · at 100.00 %. green woody spicy rose
- Odor Type
- green
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 4.449 · 4.449 (est)
- FDA UNII
- 92 AJ7G06I · L92AJ7G06I
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (281 of 281) of all reports.
Not Classified
Aggregated GHS information provided per 281 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Cyclohexanemethanol, 4-ethenyl-.alpha.,.alpha.,4-trimethyl-3-(1-methylethenyl)-, [1R-(1.alpha.,3.alpha.,4.beta.)]-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Cyclohexanemethanol, 4-ethenyl-.alpha.,.alpha.,4-trimethyl-3-(1-methylethenyl)-, (1R,3S,4S)-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing InformationCyclohexanemethanol, 4-ethenyl-.alpha.,.alpha.,4-trimethyl-3-(1-methylethenyl)-, (1R,3S,4S)-: ACTIVE
Upstream & downstream products
Downstream products
Suppliers21 total
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [email protected]
武汉绿景丰华生物科技有限公司19972070065 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
InvivoChem中国13549236410 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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