5-メチルヘキサン酸

5-Methylhexanoic acid

HCID 12344CAS 1330-19-4
部分構造検索類似構造を探す

基本情報

標準SMILES
CC(C)CCCC(=O)O
InChIKey
MHPUGCYGQWGLJL-UHFFFAOYSA-N
分子式
C7H14O2
平均分子量
130.18 g/mol
単同位体質量
130.09937969

概要

5-methyl-hexanoic acid is a medium-chain fatty acid.

名称と識別子

優先名称
5-Methylhexanoic acid
IUPAC
5-methylhexanoic acid
現地名
5-メチルヘキサン酸
英語名
5-Methylhexanoic acid
分子式
C7H14O2
分子量
130.18

名称と別名

5-METHYLHEXANOIC ACID628-46-6Isoenanthic acid5-Methylcaproic acidIsoamylacetic acidHexanoic acid, 5-methyl-5-Methyl hexanoic acidIsovenanthic acid5-methyl-hexanoic acid5-Methylhexylic acidFEMA No. 3572N1AK4X34C2
名称をさらに表示
5-メチルヘキサン酸5-メチルヘキサン酸, 98%FEMA 3572Zinc01587816isoenanthicacidsoheptylic acidFEMA NUMBER 3572isoheptylic acid5-methylhexylicacidIsoamylaceric acid
DTXSID8044252NSC-1075DTXCID6024252RefChem:103197613-089-1Isoheptanoic acid1330-19-45-METHYLHEXANOICACID

データベース識別子

CAS
1330-19-4、628-46-6
PubChem CID
12344
DTXSID
DTXSID8044252
ChEMBL
CHEMBL3182412
ChEBI
CHEBI:179997
UNII
N1AK4X34C2
EC Number
215-534-1、613-089-1
Nikkaji
J95.660K

物性

構造計算による物性

XLogP
2.2
極性表面積
37.3 Ų
水素結合供与体数
1
水素結合受容体数
2
回転可能結合数
4
重原子数
9

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
SpringerMaterials PropertiesDensity
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.912 (24 °C)
Flavoring AgentsEU Flavoring substances
Solubility · 2 件

soluble in water; miscible with fat

(in ethanol)

物理化学的性質

融点
-55.77 °C · -55.77°C (estimate)
沸点
216 °C · 216°C
比重(密度)
0 · 0,91 g/cm3
FEMA
3572 · 3572 | 5-METHYLHEXANOIC ACID
屈折率
1.422 · 1.4220
闪点
100 °C · >100°C

化学的性質

化学的特性5-Methylhexanoic acid has a fermented cheese odor.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2.1% (1 of 48) of reports.

Danger

H314 (12.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 5 件

Chemical: Hexanoic acid, 5-methyl-

Chemical: Isoheptanoic acid

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Isoheptanoic acid: Does not have an individual approval but may be used under an appropriate group standard

Hexanoic acid, 5-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Isoheptanoic acid: Human health tier I assessment
Hazard Classes and CategoriesSkin Corr. 1B (12.5%)

安全データ

wgk
WGK 3
tsca
TSCA listed
rtecs
MO8400900
ridadr
3265
hs_code
2915907098
risk_code
34-41

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

Use Classification · 2 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationHexanoic acid, 5-methyl-: ACTIVE
応用分野 · 3 件

説明5-Methylhexanoic acid has a fermented cheese odor.

天然物の起源Reported found in heated pork, strawberry, tea, mango and babaco fruit (Carica pentagona Heilborn)

使用Ion-exclusion chromatographic separations of C1-C6 aliphatic carboxylic acids on a sulfonated styrene-divinylbenzene co-polymer resin column, high sensitive conductimetric detection is achieved with 5-methylhexanoic acid as eluent.

上流・下流製品情報

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