1-Hexanol, 5-methyl-2-(1-methylethyl)-, acetate
Basic information
- CAS
40853-55-2- Standard SMILES
CC(=O)OCC(CCC(C)C)C(C)C- InChIKey
QLFSGYMLVZGFJT-UHFFFAOYSA-N- Molecular formula
- C12H24O2
- Average molar mass
- 200.32 g/mol
- Monoisotopic mass
- 200.17763
Overview
5-Methyl-2-(propan-2-yl)hexyl acetate has been reported in Capsicum annuum with data available.
Names & identifiers
- Preferred name
- 1-Hexanol, 5-methyl-2-(1-methylethyl)-, acetate
- IUPAC
- (5-methyl-2-propan-2-ylhexyl) acetate
- English name
- Acetic acid 2-isopropyl-5-methylhexyl ester
- Molecular formula
- C12H24O2
- Molecular weight
- 200.32
Names & synonyms
1-Hexanol, 5-methyl-2-(1-methylethyl)-, acetateRefChem:43303840853-55-22-Isopropyl-5-methylhexyl acetatetetrahydrolavandulyl acetateAcetic Acid 2-Isopropyl-5-methylhexyl Ester(5-methyl-2-propan-2-ylhexyl) acetateACETICACID2-ISOPROPYL-5-METHYLHEXYLESTER5-methyl-2-(propan-2-yl)hexyl acetateEINECS 255-112-4SCHEMBL4209201QLFSGYMLVZGFJT-UHFFFAOYSA-
Show more names
Aceticacidisopropylmethylhexylester2-Isopropyl-5-methylhexyl Acetate >Acetic acid 2-isopropyl-5-methylhexyl ester5-Methyl-2-(1-methylethyl)-1-hexanol acetateAcetic acid 2-(1-methylethyl)-5-methylhexyl esterAcetic Acid 2-Isopropyl-5-methylhexyl Ester Tetrahydrolavandulyl Acetate
DTXSID40961267AKOS025295306DB-2536961-Hexanol, 2-isopropyl-5-methyl-, acetateNS00056944D88387InChI=1/C12H24O2/c1-9(2)6-7-12(10(3)4)8-14-11(5)13/h9-10,12H,6-8H2,1-5H3
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 7
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 162
Physicochemical properties
- Boiling point
- 220 °C · 220 °C
- Density
- 0.87 · 0.87
- refractive index
- 1.426 · 1.4260-1.4280
- solubility
- Practically insoluble in water, soluble in alcohol and oils
- form
- liquid
- Specific Gravity
- 0.87 · 0.87
- color
- Colorless
- Odor
- Sweet, fruity -herbaceous odor
- LogP
- 4.393 · 4.393 (est)
- Signal word
- Warning
- Hazard statements
- 227 · H227
- Precautionary statements
- 210 · P210-P280-P370+P378-P403+P235-P501
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 Information1-Hexanol, 5-methyl-2-(1-methylethyl)-, acetate: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- Signal word
- Warning
- Hazard statements
- H227
- Precautionary statements
- P210-P280-P370+P378-P403+P235-P501
Chemistry & industry
Applications
UsesThis ester has had use in perfumery as a modifier for Linalyl acetate in Lavender, Lavandin, Bergamot and other compositions. It became available at a time of very high cost of Linalyl acetate and almost non-existence of other Lavender esters.
Preparation methods
Preparationby Acetylation of Tetrahydrolavandulol. This alcohol is a primary alcohol and therefore esterified much safer than Linalool.
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…