Basic information
- CAS
5921-82-4- Standard SMILES
CCCCCC(C)OC(C)=O- InChIKey
VJYWBLDDQZIGJI-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067982
Overview
Heptan-2-yl acetate has been reported in Passiflora edulis and Zingiber officinale with data available.
Names & identifiers
- Preferred name
- 1-Methylhexyl acetate
- IUPAC
- heptan-2-yl acetate
- English name
- 1-methylhexyl acetate
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
1-Methylhexyl acetateheptan-2-yl acetate2-Heptyl acetate5921-82-42-Heptanol, acetate2XQ2C7T25AHept-2-yl ethanoateEINECS 227-647-3AI3-33695DTXSID608636532-Heptyl acetic acidRefChem:76392
Show more names
2-HeptylacetateSEC-HEPTYLACETATE2-Heptanol, 2-acetateAcetic acid heptan-2-yl ester
(A+-)-2-Heptanol acetateDTXCID60812242VJYWBLDDQZIGJI-UHFFFAOYSA-N2-Acetate 2-Heptanolsec-heptyl acetateUNII-2XQ2C7T25A(+/-)-2-Heptanol acetateSCHEMBL1301645
Database identifiers
- CAS
5921-82-4- PubChem CID
- 80018
- DTXSID
DTXSID60863653- UNII
- 2XQ2C7T25A
- EC Number
- 227-647-3
- Nikkaji
- J126.499K
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 110
Experimental & physicochemical properties
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Melting point
- -50.2 °C · -50.2°C (estimate)
- Boiling point
- 183.34 °C · 183.34°C (estimate)
- Density
- 0.8809 · 0.8809 (estimate)
- refractive index
- 1.4039 · 1.4039 (estimate)
- FLAVIS Number
- 9.388 · 09.388 | sec-Heptyl acetate
- Odor
- fenugreek fruity
- Odor Type
- brown
- LogP
- 3.177 · 3.177 (est)
- FDA UNII
- 2 XQ2C7T25A · 2XQ2C7T25A
- Symbol(GHS)
- 9 · GHS09
- Hazard statements
- 411 · H411
Safety & regulation
GHS classification
GHS Classification
H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P273, P391, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Heptanol, acetate
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Heptanol, acetate: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Heptanol, acetate: Environment tier I assessment
Hazard Classes and CategoriesAquatic Chronic 2 (100%)
Safety data
- Symbol(GHS)
- GHS09
- Hazard statements
- H411
Chemistry & industry
Applications
Uses2-Acetate 2-Heptanol is used with co-culturing fructophilic lactic acid bacteria and yeast such as L. plantarum and P. fermentans enhanced sugar metabolism and aroma formation during cocoa beans fermentation.
Suppliers6 total
吉良化学21-62165282 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
BOC Sciences[email protected]
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]
Related reactions
1 records
Compound notes
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