2-Ethylhexanoate

HCID 4072356CAS 18035-91-1

基本信息

标准SMILES: CCCCC(CC)C(=O)[O-]
InChIKey: OBETXYAYXDNJHR-UHFFFAOYSA-M
分子式: C8H15O2-
平均分子量: 143.2 g/mol
单同位素质量: 143.1077533

概述

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.

名称与标识

首选名称: 2-Ethylhexanoate
IUPAC: 2-ethylhexanoate

名称与别名

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

数据库标识

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

性质

结构计算性质

XLogP: 3.3
极性表面积: 40.1 Å²
氢键供体: 0
氢键受体: 2
可旋转键: 4
重原子: 10
形式电荷: -1
复杂度: 93.9

实验与物化性质

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

安全与法规

毒理信息

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

相关反应

46 条

新建反应记录

HRID 91577作为生成物作为反应物Training data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 96347作为生成物Training data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 105361作为反应物Training data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 105661作为反应物Training data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 127345作为反应物uspto-grants-1981_03

HRID 151973作为反应物Training data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 168763作为反应物Training data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 182648作为反应物Training data from https://doi.org/10.1039/C8SC04228D (6/10)

关联笔记

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