基本情報
- CAS
112-32-3- 標準SMILES
CCCCCCCCOC=O- InChIKey
AVBRYQRTMPHARE-UHFFFAOYSA-N- 分子式
- C9H18O2
- 平均分子量
- 158.24 g/mol
- 単同位体質量
- 158.13067981
概要
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.
名称と識別子
- 優先名称
- Octyl formate
- IUPAC
- octyl formate
- 現地名
- ぎ酸オクチル
- 英語名
- OCTYL FORMATE
- 分子式
- C9H18O2
- 分子量
- 158.24
名称と別名
Octyl formate112-32-3n-Octyl formateFORMIC ACID, OCTYL ESTEROctyl methanoaten-Octyl methanoateformic acid octyl esterOctyl alcohol, formate1-Octyl formateFEMA No. 2809Octyl formiateMFCD00046147
名称をさらに表示
ぎ酸オクチルオクチルフォ-メ-トオクチル ホルマートFEMA 2809OctylformiatOCLyl ForMate1-octylformaten-octylformateOctylmethanoateFormic acid octyl
2XZ47CUU7GNSC-404473EINECS 203-959-5UNII-2XZ47CUU7GNSC 404473BRN 1755259Octyl alcohol, formate (6CI)N- octyl formate
データベース識別子
- CAS
112-32-3- PubChem CID
- 8176
- DTXSID
DTXSID4059417- ChEBI
CHEBI:87496- UNII
- 2XZ47CUU7G
- EC Number
- 203-959-5
- Nikkaji
- J69.829F
物性
構造計算による物性
- XLogP
- 3.5
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 8
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 81.6
実験および物理化学的性質
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
Physical Description
Liquid
colourless liquid with a fruity, rose-orange odour
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
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.
危険有害性情報
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%)
安全データ
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- LQ9290000
- 毒性
- skn-rbt 500 mg/24H MOD FCTXAV 17,883,79
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 10 - Combustible liquids
化学と産業
薬理情報
Cellular LocationsMembrane
用途と製造
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationFormic acid, octyl ester: ACTIVE
応用分野
説明Octyl 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.
天然物の起源Reported found in Scotch spearmint oil and roast beef.
一般的な説明Octyl formate is one of the flavor volatile components reported in blackberries, mushrooms and certain varieties of rice.
調製方法
製造方法By esterification of n-octyl alcohol with formic acid; by boiling n-octyl chloride with formamide in the presence of small amounts of HCl.
上流・下流製品情報
上流原料
下流製品
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