Octyl Acetate (HCID 8164)

名称と識別子

優先名称: Octyl Acetate
IUPAC: octyl acetate
現地名: 酢酸 n-オクチル
英語名: Acetic acid octyl ester
分子式: C10H20O2
分子量: 172.26

名称と別名

Octyl acetate112-14-1n-Octyl acetateAcetic acid, octyl esterCaprylyl acetateOctyl ethanoaten-Octanyl acetateOctyl alcohol acetateOctyl acetate, normalFEMA No. 2806DTXSID8044202X0FN2J413S

名称をさらに表示

酢酸 n-オクチルオクチル=アセタート酢酸オクチル酢酸カプリル1-オクタノールアセタートアセタートC-8酢酸n-オクチル酢酸－ｎ－オクチル酢酸N‐オクチルFEMA 2806ACETATE C-8OCTANYL ACETATEAcO-8C-OHn Acetate

NSC-67348DTXCID6024202CHEBI:87495RefChem:167871203-939-6Acetic acid octyl ester1-Octyl acetate1-Octanol acetate

データベース識別子

CAS: 112-14-1
PubChem CID: 8164
DTXSID: DTXSID8044202
ChEMBL: CHEMBL2228456
ChEBI: CHEBI:87495
UNII: X0FN2J413S
EC Number: 203-939-6
Nikkaji: J1.992E

物性

構造計算による物性

XLogP: 3.4
極性表面積: 26.3 Å²
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: 12
形式電荷: 0
複雑度: 110

物理化学的性質

融点: -38.5 °C · -38.5°C
沸点: 211 °C · 211 °C(lit.)
比重(密度): 0.868 · 0.868
蒸気密度: 5.9 · 5.9 (vs air)
蒸気圧: 29.1 Pa · 29.1Pa at 25℃
FEMA: 2806 · 2806 | OCTYL ACETATE
屈折率: 20 · n20/D 1.418(lit.)
闪点: 187 °F · 187 °F
溶解性: Very slightly soluble in water, soluble in alcohol and oils.
外見: 液体
比重: 0.87 · 0.87
色: 無色透明
臭い (Odor): オレンジジャスミンの香り
爆発限界(explosive limit): 8.14 % · 8.14%
においのタイプ: 花柄
由来生物: synthetic
水溶解度: 33.69 mg/L · 33.69mg/L at 25℃
JECFA Number: 130 · 130
BRN: 1754554 · 1754554
Henry's Law Constant: 8.6 · 8.6×10-3 mol/(m3Pa) at 25℃, Yaws (2003)
化粧品成分の機能: 香料
InChI: 1S/C10H20O2/c1-3-4-5-6-7-8-9-12-10(2)11/h3-9H2,1-2H3
InChIKey: YLYBTZIQSIBWLI-UHFFFAOYSA-N
SMILES: CCCCCCCCOC(C)=O
LogP: 3.81 · 3.81
CAS データベース: 112 · 112-14-1(CAS DataBase Reference)
NISTの化学物質情報: Acetic acid, octyl ester(112-14-1)
EPAの化学物質情報: Acetic acid, octyl ester (112-14-1)

化学的性質

化学的特性CLEAR COLOURLESS LIQUID

安全と法規制

安全データ

wgk: 2
tsca: TSCA listed
rtecs: AJ1400000
毒性: LD50 orl-rat: 3000 mg/kg AMIHBC 10,61,54
hs_code: 29153900
risk_code: 36/37/38
化審法: (2)-735
消防法: 危-4-3-III
safety_code: 24/25
自然発火温度: 515 °F
ストレージクラス: 10 - Combustible liquids

化学と産業

応用分野 · 4 件

説明Octyl acetate has a fruity odor reminiscent of neroli and jasmine with a fruity, slightly bitter taste suggestive of peach. May be synthesized by acetylation of the corresponding alcohol.

天然物の起源Reported found in the essential oils of green tea, Heracleum giganteum L., orange peel, lemon peel, grapefruit peel, mandarin peel, Satsuma mandarin peel and pummelo peel. Also reported found in Ocimum basilicum varieties, wheaten bread, cheddar cheese, red wine, sparkling wine and nectarine.

使用Octyl Acetate is a flavoring agent that is a colorless liquid with a fruity odor resembling orange and jasmine. It is miscible in alcohol, oils, and other organic solvents, and insoluble in water. It is obtained by chemical synthesis.

一般的な説明Octyl acetate is one of the major constituents of the essential oils of Heracleum crenatifolium, oranges and grapefruit.