5-メチルヘキサン酸
5-Methylhexanoic acid
データを補完しています。しばらくしてからページを更新すると最新の内容を表示できます
基本情報
- CAS
1330-19-4- 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補完中
- 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
- 形式電荷
- 0
- 複雑度
- 86.9
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
soluble in water; miscible with fat
(in ethanol)
Boiling Point216 °C
Melting Point< -25 °C
Refractive Index1.422
Physical Description
Liquid
liquid with a cheese fermented odour
Collision Cross Section136.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID8044252]
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
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
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
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- safety_code
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationHexanoic acid, 5-methyl-: ACTIVE
応用分野
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
上流原料
関連反応
24 件
化合物ノート
読み込み中…