아세트산노르말-옥틸에스테르

Octyl Acetate

HCID 8164CAS 112-14-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCCCCCCCOC(C)=O
InChIKey: YLYBTZIQSIBWLI-UHFFFAOYSA-N
분자식: C10H20O2
평균 분자량: 172.26 g/mol
단동위원소 질량: 172.14632988

이름 및 식별자

우선 이름: Octyl Acetate
IUPAC: octyl acetate
현지명: 아세트산노르말-옥틸에스테르
영어명: Acetic acid octyl ester
분자식: C10H20O2
분자량: 172.26

이름 및 동의어

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

이름 더 보기

1-옥틸아세트산아세트산노르말-옥틸에스테르1-옥틸아세트산옥틸 아세테이트FEMA 2806ACETATE C-8OCTANYL ACETATEAcO-8C-OHn Acetate

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 8
무거운 원자 수: 12
형식 전하: 0
복잡도: 110

물리화학적 성질

녹는점: -38.5 °C · -38.5°C
끓는 점: 211 °C · 211 °C(lit.)
밀도: 0.868 · 0.868
증기 밀도: 5.9 · 5.9 (vs air)
증기압: 29.1 Pa · 29.1Pa at 25℃
FEMA: 2806 · 2806 | OCTYL ACETATE
굴절률: 20 · n20/D 1.418(lit.)
인화점: 187 °F · 187 °F
용해도: Very slightly soluble in water, soluble in alcohol and oils.
물리적 상태: 액체
Specific Gravity: 0.87 · 0.87
색상: 무색의
냄새: 오렌지 자스민 냄새
폭발한계: 8.14 % · 8.14%
냄새 유형: 꽃향기
생물학적 소스: synthetic
수용성: 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)
화장품 원료 기능: 향수
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
NIST: Acetic acid, octyl ester(112-14-1)
EPA: Acetic acid, octyl ester (112-14-1)

화학적 성질

CLEAR COLOURLESS LIQUID

안전 및 규제

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: AJ1400000
독성: LD50 orl-rat: 3000 mg/kg AMIHBC 10,61,54
HS 번호: 29153900
risk_code: 36/37/38
safety_code: 24/25
기존화학 물질: KE-26720
자연 발화 온도: 515 °F
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 4건

개요Octyl 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.

출처Reported 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.

용도Octyl 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.

일반 설명Octyl acetate is one of the major constituents of the essential oils of Heracleum crenatifolium, oranges and grapefruit.