2-Methylheptanoic acid (HCID 14475)

概要

2-Methylheptanoic acid is a medium-chain fatty acid.

名称と識別子

優先名称: 2-Methylheptanoic acid
IUPAC: 2-methylheptanoic acid
現地名: 2-メチルヘプタン酸
英語名: 2-Methylheptanoic acid
分子式: C8H16O2
分子量: 144.21

名称と別名

2-METHYLHEPTANOIC ACID2-Methylenanthic acidHeptanoic acid, 2-methyl-alpha-Methylheptanoic acidFEMA No. 270642C9131FOZUNII-42C9131FOZEINECS 214-704-22-METHYLHEPTANOIC ACID [FHFI]DTXSID20862581.ALPHA.-METHYLHEPTANOIC ACIDRefChem:88329

名称をさらに表示

2-メチルヘプタン酸2-メチルエナント酸FEMA 2706FEMA NUMBER 27062-methyl-heptanoicacia-Methylheptanoic acidMethyl Heptanoic Acid(2S)-2-methylheptanoate2-MethylheptanoicAcid>

DTXCID30811323(+-)-2-METHYLHEPTANOIC ACID214-704-2NKBWMBRPILTCRD-UHFFFAOYSA-N1188-02-9Methylamylacetic acid2-methyl-heptanoic acidheptane-2-carboxylic acid

データベース識別子

CAS: 1188-02-9
PubChem CID: 14475
DTXSID: DTXSID20862581
ChEMBL: CHEMBL1789306
ChEBI: CHEBI:179946
UNII: 42C9131FOZ
EC Number: 214-704-2
Nikkaji: J203.450F

物性

構造計算による物性

XLogP: 2.9
極性表面積: 37.3 Å²
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: 5
重原子数: 10
形式電荷: 0
複雑度: 99.4

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]

Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.899-0.905

Flavoring AgentsEU Flavoring substances

Solubility · 3 件

very slightly

Very slightly soluble in water; soluble in oils

soluble (in ethanol)

Boiling Point · 2 件

140.00 °C. @ 30.00 mm Hg

121-122 °C (13 mm Hg)

物理化学的性質

沸点: 140 °C/30 · 140 °C/30 mmHg (lit.)
比重(密度): 0.906 g/mL · 0.906 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.425(lit.)
FEMA: 2706 · 2706 | 2-METHYLHEPTANOIC ACID
闪点: 230 °F · >230 °F
貯蔵温度: 30 °C · Store below +30°C.
酸解離定数(Pka): 4.82 · 4.82±0.21(Predicted)
外見: clear liquid
色: Colorless to Almost colorless
臭い (Odor): 1 %。ワックス状のグリーンチーズ、汗ばんだバターミルク · プロピレングリコール中1.00%。ワックス状のグリーンチーズ、汗ばんだバターミルク
においのタイプ: ワックスっぽい
由来生物: synthetic
JECFA Number: 1212 · 1212
主な用途: フレーバーそして香料
InChI: 1S/C8H16O2/c1-3-4-5-6-7(2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChIKey: NKBWMBRPILTCRD-UHFFFAOYSA-N
SMILES: CCCCCC(C)C(O)=O
LogP: 2.72 · 2.72
CAS データベース: 1188 · 1188-02-9(CAS DataBase Reference)
EPAの化学物質情報: 2 · Heptanoic acid, 2-methyl- (1188-02-9)

化学的性質

化学的特性2-Methylheptanoic acid has a fatty, sour odor (rancid-like); sour, fruity and nut-like flavor.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 5.4% (79 of 1450) of reports.

Warning

H315 (94.4%): Causes skin irritation [Warning Skin corrosion/irritation]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 1450 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

Chemical: Heptanoic acid, 2-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Heptanoic acid, 2-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Heptanoic acid, 2-methyl-: Environment tier I assessment

Hazard Classes and CategoriesSkin Irrit. 2 (94.4%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG III
hs_code: 2915 90 70
risk_code: 37/38-41
化審法: (2)-608
消防法: 危-4-3-III
hazard_code: Xi
safety_code: 26-39-24/25
hazard_class: 8
packing_group: III
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

Use Classification · 3 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationHeptanoic acid, 2-methyl-: ACTIVE

応用分野 · 4 件

説明2-Methylheptanoic acid has a fatty, sour odor (rancid-like) with a sour, fruity, and nut-like flavor. May be synthesized by decarboxylation of methylamyl malonic acid; two optically active isomers and an optically inactive form can be prepared.

天然物の起源Reported found in lamb, mutton and tea

使用2-Methylheptanoic Acid is used as a reagent in the synthesis of novel isoniazid derivatives with potent antitubercular activity.

一般的な説明2-Methylheptanoic acid has been identified in honey.

調製方法

製造方法By decarboxylation of methylamyl malonic acid; two optically active isomers and an optically inactive form can be prepared

サプライヤー50 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

阿诺西（上海）生物技术有限公司400-1107768 15058188853 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

湖北万得化工有限公司15377098680 15377098680 · [email protected]

巨野众悦香料有限公司0530-8599699 13701896116 · [email protected]

2-メチルヘプタン酸

基本情報

概要