2-Hexen-1-ol, 5-methyl-2-(1-methylethyl)-, 1-acetate
Basic information
- CAS
40853-56-3- Standard SMILES
CC(=O)OCC(=CCC(C)C)C(C)C- InChIKey
AOWLXZIJUIFJPM-UHFFFAOYSA-N- Molecular formula
- C12H22O2
- Average molar mass
- 198.3 g/mol
- Monoisotopic mass
- 198.16197994
Names & identifiers
- Preferred name
- 2-Hexen-1-ol, 5-methyl-2-(1-methylethyl)-, 1-acetate
- IUPAC
- (5-methyl-2-propan-2-ylhex-2-enyl) acetate
- English name
- 2-isopropyl-5-methylhex-2-enyl acetate
- Molecular formula
- C12H22O2
- Molecular weight
- 198.3
Names & synonyms
40853-56-3RefChem:2614332-Hexen-1-ol, 5-methyl-2-(1-methylethyl)-, 1-acetate2-(1-Methylethyl)-5-methyl-2-hexenyl acetate2-Isopropyl-5-methylhex-2-ene-1-yl acetate(5-methyl-2-propan-2-ylhex-2-enyl) acetate(Z)-isodihydrolavandulyl acetateDTXSID40866021AOWLXZIJUIFJPM-UHFFFAOYSA-NNS000127585-Methyl-2-(propan-2-yl)hex-2-en-1-yl acetateISODIHYDROLAVANDULYLACETATE
Show more names
2-Isopropyl-5-methylhex-2-enylacetat2-isopropyl-5-methylhex-2-enyl acetate2-ISOPROPYL-5-METHYL-2-HEXENE-1-YLACETATE2-Hexen-1-ol, 5-methyl-2-(1-methylethyl)-, acetateAcetic acid 5-methyl-2-(1-methylethyl)-2-hexen-1-yl ester
Database identifiers
- CAS
40853-56-3- PubChem CID
- 38689
- DTXSID
DTXSID40866021- EC Number
- 255-114-5
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 202
Physicochemical properties
- Boiling point
- 296 °C · 296°C (rough estimate)
- Density
- 0.9159 · 0.9159 (estimate)
- color
- A colourless liquid
- Odor
- Fragrance
- Odor Type
- herbal
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 4.253 · 4.253 (est)
- Toxicity
- 500 mg/24H · skn-rbt 500 mg/24H MLD FCTXAV 14,307,76
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Hazard information
Regulatory Information
Chemical: 2-Hexen-1-ol, 5-methyl-2-(1-methylethyl)-, acetate
2-Hexen-1-ol, 5-methyl-2-(1-methylethyl)-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- Toxicity
- skn-rbt 500 mg/24H MLD FCTXAV 14,307,76
Chemistry & industry
Applications
OccurrenceHas apparently not been reported to occur in nature
UsesIso-dihydro Lavandulyl Acetatehas been suggested for use in perfume compositions and as a component in artificial Lavandin or Lavender oils.
Preparation methods
PreparationBy acetylation of isodihydrolavandulol (Arctander, 1969).
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…