2-Ethylhexanoate

HCID 4072356

기본 정보

CAS: 18035-91-1
표준 SMILES: CCCCC(CC)C(=O)[O-]
InChIKey: OBETXYAYXDNJHR-UHFFFAOYSA-M
분자식: C8H15O2-
평균 분자량: 143.2 g/mol
단동위원소 질량: 143.1077533

개요

2-Ethylhexanoic acid is found in fruits. 2-Ethylhexanoic acid is found in grapes 2-Ethylhexanoic acid belongs to the family of Branched Fatty Acids. These are fatty acids containing a branched chain.

이름 및 식별자

우선 이름: 2-Ethylhexanoate
IUPAC: 2-ethylhexanoate

이름 및 동의어

2-ethylhexanoate2-ethylcaproateDTXSID1089485618035-91-1RefChem:260675DTXCID801324419heptane-3-carboxylateheptane- 3-carboxylateBDBM50269966NS00128705

데이터베이스 식별자

CAS: 18035-91-1
PubChem CID: 4072356
DTXSID: DTXSID10894856
Nikkaji: J239.027B

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 40.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 10
형식 전하: -1
복잡도: 93.9

실험 및 물리화학적 성질

Food Contact SubstancesFCS -> FDA Inventory of Food Contact Substances Listed in 21 CFR

안전 및 규제

독성 정보

Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

관련 반응

46건

반응 기록 만들기

HRID 91577생성물로반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 96347생성물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 105361반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 105661반응물로Training data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 127345반응물로uspto-grants-1981_03

HRID 151973반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 168763반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 182648반응물로Training data from https://doi.org/10.1039/C8SC04228D (6/10)

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