Isononanoic acid

HCID 33635

基本情報

CAS: 26896-18-4
標準SMILES: CC(C)CCCCCC(=O)O
InChIKey: XZOYHFBNQHPJRQ-UHFFFAOYSA-N
分子式: C9H18O2
平均分子量: 158.24 g/mol
単同位体質量: 158.13067982

概要

7-methyloctanoic acid is a branched-chain saturated fatty acid consisting of octanoic acid carrying a 7-methyl group. It is a branched-chain saturated fatty acid, a medium-chain fatty acid and a methyl-branched fatty acid.

名称と識別子

優先名称: Isononanoic acid
IUPAC: 7-methyloctanoic acid
英語名: Isononanoic acid
分子式: C9H18O2
分子量: 158.24

名称と別名

7-methyloctanoic acidISONONANOIC ACID693-19-626896-18-4isopelargonic acidOctanoic acid, 7-methyl-M3MIU88L6UUNII-M3MIU88L6UCHEBI:37108DTXSID108831297-methyl-octanoateisononanate

名称をさらに表示

7-methyloctanoicaciXZOYHFBNQHPJRQ-UHFFFAOYSA-N

isononanoateisopelargonate7-Methylcaprylate7-Methyl caprylateRefChem:149597DTXCID807915DTXSID2027915248-092-3

データベース識別子

CAS: 26896-18-4、693-19-6
PubChem CID: 33635
DTXSID: DTXSID10883129
ChEBI: CHEBI:37108
UNII: M3MIU88L6U
EC Number: 248-092-3
Nikkaji: J249.078A

物性

構造計算による物性

XLogP: 3.3
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: 108

実験および物理化学的性質

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

物理化学的性質

融点: 3 · 3-5 °C
沸点: 246.47 °C · 246.47°C (estimate)
比重(密度): 0.9113 · 0.9113 (rough estimate)
屈折率: 1.4159 · 1.4159 (estimate)
溶解性: Acetonitrile (Slightly), Chloroform (Slightly), Ethyl Acetate (Slightly)
外見: Oil
酸解離定数(Pka): 4.78 · 4.78±0.10(Predicted)
色: Colourless to Pale Yellow
LogP: 3.25 · 3.250 (est)

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 · 5 件

This chemical does not meet GHS hazard criteria for 18% (33 of 183) of reports.

Danger

H302 (59%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 183 reports by companies from 6 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: Isononanoic acid

Status: Active Update: 10-08-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/26602

Isononanoic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazard Classes and CategoriesAcute Tox. 4 (59%)

化学と産業

用途と製造

Household ProductsInformation on 2 consumer products that contain Isononanoic acid in the following categories is provided:

Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationIsononanoic acid: ACTIVE

サプライヤー40 社

湖北永阔科技有限公司027-59223108 15972152991 · [email protected]

山东泰诚生物科技有限公司18769832557 18769832557 · [email protected]

江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]

山东金悦源新材料有限公司18615186228 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

補足説明

定義ChEBI: A branched-chain saturated fatty acid consisting of octanoic acid carrying a 7-methyl group.

化合物ノート

読み込み中…

部分構造検索類似構造を探す

基本情報

CAS: 26896-18-4
標準SMILES: CC(C)CCCCCC(=O)O
InChIKey: XZOYHFBNQHPJRQ-UHFFFAOYSA-N
分子式: C9H18O2
平均分子量: 158.24 g/mol
単同位体質量: 158.13067982

概要