Basic information
- CAS
112-32-3- Standard SMILES
CCCCCCCCOC=O- InChIKey
AVBRYQRTMPHARE-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067981
Overview
Octyl formate is a formate ester of octan-1-ol. It has a role as a metabolite. It is functionally related to an octan-1-ol.
Names & identifiers
- Preferred name
- Octyl formate
- IUPAC
- octyl formate
- English name
- OCTYL FORMATE
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
Octyl formate112-32-3n-Octyl formateFORMIC ACID, OCTYL ESTEROctyl methanoaten-Octyl methanoateformic acid octyl esterOctyl alcohol, formate1-Octyl formateFEMA No. 2809Octyl formiateMFCD00046147
Show more names
FEMA 2809OctylformiatOCLyl ForMate1-octylformaten-octylformateOctylmethanoateFormic acid octyl
2XZ47CUU7GNSC-404473EINECS 203-959-5UNII-2XZ47CUU7GNSC 404473BRN 1755259Octyl alcohol, formate (6CI)N- octyl formate
Database identifiers
- CAS
112-32-3- PubChem CID
- 8176
- DTXSID
DTXSID4059417- ChEBI
CHEBI:87496- UNII
- 2XZ47CUU7G
- EC Number
- 203-959-5
- Nikkaji
- J69.829F
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 81.6
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]
SpringerMaterials PropertiesDensity
FragrancesFragrance Ingredient (Octyl formate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.869-0.874
Flavoring AgentsEU Flavoring substances
Solubility
soluble in most fixed oils, mineral oil, propylene glycol; insoluble in glycerol
1 ml in 5 ml 70% alcohol (in ethanol)
Boiling Point
87.00 to 89.00 °C. @ 20.00 mm Hg
198-200 °C
Melting Point-39.1 °C
Refractive Index1.418-1.420
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 69.2% (90 of 130) of all reports.
Warning
H315 (30%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 130 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Formic acid, octyl ester
Formic acid, octyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Formic acid, octyl ester: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (30%)
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- LQ9290000
- Toxicity
- skn-rbt 500 mg/24H MOD FCTXAV 17,883,79
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationFormic acid, octyl ester: ACTIVE
Applications
DescriptionOctyl formate has a fruity odor with a rose-orange note and a bitter flavor that is refreshingly fruity green at low concentrations. May be prepared by esterification of n-octyl alcohol with formic acid; by boiling n-octyl chloride with formamide in the presence of small amounts of HCl.
OccurrenceReported found in Scotch spearmint oil and roast beef.
UsesOCTYL FORMATE is used as flavorings. Primarily used to formulate flavorings such as peach, apricot, citrus, and mixed fruit flavors.
General DescriptionOctyl formate is one of the flavor volatile components reported in blackberries, mushrooms and certain varieties of rice.
Preparation methods
PreparationBy esterification of n-octyl alcohol with formic acid; by boiling n-octyl chloride with formamide in the presence of small amounts of HCl.
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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