Basic information
- Standard SMILES
CCCCCCCOC(=O)CCCCCCC- InChIKey
TZXWLJYLYILFGM-UHFFFAOYSA-N- Molecular formula
- C15H30O2
- Average molar mass
- 242.4 g/mol
- Monoisotopic mass
- 242.2245802
Overview
Heptyl octanoate is a fatty acid ester.
Names & identifiers
- Preferred name
- Heptyl octanoate
- IUPAC
- heptyl octanoate
- English name
- HEPTYL CAPRYLATE
- Molecular formula
- C15H30O2
- Molecular weight
- 242.4
Names & synonyms
Show more names
Database identifiers
- CAS
4265-97-8- PubChem CID
- 61342
- DTXSID
DTXSID80195382- ChEBI
CHEBI:172098- UNII
- RV47OTT39J
- EC Number
- 224-252-8
- Nikkaji
- J115.087A
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 13
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 166
Experimental & physicochemical properties
Solubility
insoluble in water
1 ml in 3 ml 90% alcohol (in ethanol)
Boiling Point
160.00 °C. @ 14.00 mm Hg
291 °C
Physical Description
Liquid
colourless, oily liquid with a green odour
Physicochemical properties
- Melting point
- -10.6 °C · -10.6°C
- Boiling point
- 290 ℃ · 290℃
- Density
- 0.866 · 0.866
- FLAVIS Number
- 9.118 · 09.118 | Heptyl octanoate
- refractive index
- 1.434 · 1.4340
- FEMA
- 2553 · 2553 | HEPTYL OCTANOATE
- Flash point
- 130 ℃ · 130℃
- Odor
- 100 % · at 100.00 %. waxy oily green tropical fresh
- Odor Type
- waxy
- JECFA Number
- 176 · 176
- LogP
- 6.55 · 6.55
- Substances Added to Food (formerly EAFUS)
- HEPTYL OCTANOATE
- FDA 21 CFR
- 172.515 · 172.515
- FDA UNII
- 47 OTT39J · RV47OTT39J
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 115 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Octanoic acid, heptyl ester
Octanoic acid, heptyl ester: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Pharmacology
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Applications
DescriptionHeptyl octanoate has an oily, green odor and flavor. Prepared by direct esterification of n-heptanol with n-octanoic acid.
Preparation methods
PreparationBy direct esterifcation of n-heptanol with n-octanoic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers9 total
Additional notes
DefinitionChEBI: Heptyl octanoate is a fatty acid ester.
Related reactions
No reaction records under the current filter.
Linked notes
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