4-Methyloctanoic acid (HCID 62089)

概要

4-methyl-octanoic acid is a medium-chain fatty acid.

名称と識別子

優先名称: 4-Methyloctanoic acid
IUPAC: 4-methyloctanoic acid
現地名: 4-メチルオクタン酸
英語名: 4-Methyloctanoic acid
分子式: C9H18O2
分子量: 158.24

名称と別名

4-Methyloctanoic acid54947-74-9Octanoic acid, 4-methyl-4-Methylcaprylic acid4-methyl-octanoic acidFEMA No. 35755545264N9RDTXSID70866453RefChem:99908DTXCID50814735259-404-24-Methyl-n-octanoic Acid

名称をさらに表示

4-メチルオクタン酸4-メチル-n-オクタン酸(±)-4-メチルオクタン酸(±)-4-Methyloctanoic acid(-)-RosiridinFEMA NUMBER 35754-methyl-octanoicaciMETHYLOCTANSAEURE, 4-

HIRCINOIC ACID4-methyl octanoic acidMFCD00051938(+/-)-4-Methyloctanoic acidl-4-Methyloctanoic acid(4S)-4-methyloctanoateFEMA 35754-Methyloctanoic Acid; 4-Methylcaprylic Acid;

データベース識別子

CAS: 54947-74-9
PubChem CID: 62089
DTXSID: DTXSID70866453
ChEBI: CHEBI:179879
UNII: 5545264N9R
EC Number: 259-404-2
Nikkaji: J267.356H

物性

構造計算による物性

XLogP: 3
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: 6
重原子数: 11
形式電荷: 0
複雑度: 110

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

FragrancesFragrance Ingredient (4-Methyloctanoic acid) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.900-0.908 (20 °C/20 °C)

Flavoring AgentsEU Flavoring substances

物理化学的性質

融点: -29.5 °C · -29.5°C (estimate)
沸点: 149 °C22 · 149 °C22 mm Hg(lit.)
比重(密度): 0.91 g/mL · 0.91 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.433(lit.)
FEMA: 3575 · 3575 | 4-METHYLOCTANOIC ACID
闪点: 230 °F · >230 °F
貯蔵温度: Sealed in dry,Room Temperature
溶解性: Chloroform (Slightly), DMSO (Sparingly), Ethyl Acetate (Slightly)
酸解離定数(Pka): 4.78 · 4.78±0.10(Predicted)
外見: clear liquid
色: Colorless to Light yellow to Light orange
臭い (Odor): 10 %。脂肪質のワックス状のかび臭いプラスチック乳製品のクリーミーなミルク · プロピレングリコール中10.00%。脂肪質のワックス状のかび臭いプラスチック乳製品のクリーミーなミルク
においのタイプ: 脂肪の多い
由来生物: synthetic
JECFA Number: 271 · 271
BRN: 1755426 · 1755426
主な用途: フレーバーそして香料
InChI: 1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKey: LEGGANXCVQPIAI-UHFFFAOYSA-N
SMILES: CCCCC(C)CCC(O)=O
LogP: 3.25 · 3.25
CAS データベース: 54947 · 54947-74-9(CAS DataBase Reference)
NISTの化学物質情報: 4 · 4-Methyloctanoic acid(54947-74-9)
EPAの化学物質情報: 4 · 4-Methyloctanoic acid (54947-74-9)

化学的性質

化学的特性4-Methyloctanoic acid has a fatty, musty, plastic odor. This compound is also reported to have a goat, costus, mutton odor

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 0.1% (2 of 1470) of reports.

Danger

H314 (99.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

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

Aggregated GHS information provided per 1470 reports by companies from 7 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: Octanoic acid, 4-methyl-

Regulation (EC) No 1831/2003 (amended)

Octanoic acid, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and CategoriesSkin Corr. 1A (99.9%)

安全データ

wgk: 1
tsca: TSCA listed
ridadr: UN 3265 8/PG 3
hs_code: 2915 90 70
risk_code: 34-36/37/38-21/22
化審法: (2)-608
消防法: 危-4-3-III
hazard_code: C,Xi,Xn
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: III
Hazard Classifications: Eye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

Use Classification · 3 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing InformationOctanoic acid, 4-methyl-: ACTIVE

応用分野 · 3 件

説明4-Methyloctanoic acid, also known as Hircinoic Acid, presents as a colorless to pale-yellow oil. It is slightly soluble in chloroform, DMSO and ethyl acetate. Store in a tightly closed container in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. This substance is stable under recommended storage conditions. 4-Methyloctanoic Acid is incompatible with strong oxidizing agents as well as strong bases. This chemical causes severe skin burns and eye damage.

天然物の起源Reported found in cooked mutton fat, raw and cooked mutton, lamb, and blue, cheddar, parmesan, provolone and romano cheeses

一般的な説明4-Methyloctanoic acid is a branched fatty acid commonly used in the flavor and fragrance industries. This compound gives sweaty and goaty flavors to the mutton meat and goat′s milk cheese, respectively.

上流・下流製品情報

上流原料

1-Hexanol, 2-methylene-Propanedioic acid, 2-(2-methylhexyl)-, 1,3-diethyl ester 2-メチル-1-ヘキサノール 4-メチルオクタン酸エチル 1-Bromo-2-methylhexane 2-ブチルプロペナール 2-メチルヘキサン酸炭素ジオンヘキサナール

下流製品

N-ブチルホルムアミド 2,5-diMethylheptanoic acid

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]

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

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

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

济南远泽生物科技有限公司15063396929; 15063396929

4-メチルオクタン酸

基本情報

概要