Basic information
- CAS
67952-57-2- Standard SMILES
CC(=O)OC(C)CCCC(C)C- InChIKey
JNRDWRMJYGDQQE-UHFFFAOYSA-N- Molecular formula
- C10H20O2
- Average molar mass
- 172.26 g/mol
- Monoisotopic mass
- 172.14632988
Overview
6-methyl-2-heptanyl acetate is the acetate ester of 6-methylheptan-2-ol. It has a role as a metabolite.
Names & identifiers
- Preferred name
- 6-Methyl-2-heptyl acetate
- IUPAC
- 6-methylheptan-2-yl acetate
- English name
- 1,5-dimethylhexyl acetate
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26
Names & synonyms
1,5-Dimethylhexyl acetate67952-57-22-Heptanol, 6-methyl-, acetate6-Methyl-2-heptyl acetate2-Heptanol, 6-methyl-, 2-acetateL99R8F7K2AEINECS 267-911-5DTXSID00867413RefChem:543833DTXCID508156016-methylheptan-2-yl acetate6-methyl-2-heptanyl acetate
Show more names
6-Methyl-2-heptanol acetate
6-Methyl-2-heptanol, acetateFructurol1,5-dimethyl hexyl acetateUNII-L99R8F7K2ASCHEMBL996778CHEBI:87332acetic acid 1,5-dimethyl-hexyl esterNS00012306
Database identifiers
- CAS
67952-57-2- PubChem CID
- 50006
- DTXSID
DTXSID00867413- ChEBI
CHEBI:87332- UNII
- L99R8F7K2A
- EC Number
- 267-911-5
- Nikkaji
- J317.286D
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 130
Experimental & physicochemical properties
FragrancesFragrance Ingredient (1,5-Dimethylhexyl acetate) -> IFRA transparency List
Boiling Point187.00 °C. @ 760.00 mm Hg
Physicochemical properties
- Melting point
- -65.75 °C · -65.75°C (estimate)
- Boiling point
- 202.6 °C · 202.6°C (estimate)
- Density
- 0.8474 · 0.8474
- refractive index
- 1.413 · 1.4130
- Cosmetics Ingredients Functions
- PERFUMING
- LogP
- 3.53 · 3.530 (est)
- FDA UNII
- 99 R8F7K2A · L99R8F7K2A
- EPA Substance Registry System
- 2 · 2-Heptanol, 6-methyl-, acetate (67952-57-2)
- TSCA
- TSCA listed
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% (89 of 89) of all reports.
Not Classified
Aggregated GHS information provided per 89 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationChemical: 2-Heptanol, 6-methyl-, acetate
Other Safety InformationIMAP assessments - 2-Heptanol, 6-methyl-, acetate: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use ClassificationFragrance Ingredients
General Manufacturing Information2-Heptanol, 6-methyl-, 2-acetate: ACTIVE
Suppliers2 total
上海问彩新材料科技有限公司15721586846 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Additional notes
DefinitionChEBI: The acetate ester of 6-methylheptan-2-ol.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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