14-メチルペンタデカン酸

14-Methylpentadecanoic acid

HCID 36247CAS 32844-67-0

基本情報

標準SMILES: CC(C)CCCCCCCCCCCCC(=O)O
InChIKey: ZONJATNKKGGVSU-UHFFFAOYSA-N
分子式: C16H32O2
平均分子量: 256.42 g/mol
単同位体質量: 256.24023026

概要

14-methylpentadecanoic acid is a methyl-branched fatty acid that is pentadecanoic acid substituted by a methyl group at position 14. It is a biomarker for rheumatoid arthritis. It has a role as a biomarker and a mammalian metabolite. It is a fatty acid 16:0, a long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is functionally related to a pentadecanoic acid. It is a conjugate acid of a 14-methylpentadecanoate.

名称と識別子

優先名称: 14-Methylpentadecanoic acid
IUPAC: 14-methylpentadecanoic acid
現地名: 14-メチルペンタデカン酸
英語名: isohexadecanoic acid
分子式: C16H32O2
分子量: 256.42408

名称と別名

14-Methylpentadecanoic acidISOPALMITIC ACIDIsohexadecanoic acid32844-67-0Pentadecanoic acid, 14-methyl-IHU3LRR6SX14-methyl-pentadecanoic acidUNII-IHU3LRR6SXEINECS 251-256-7CHEBI:84890isopalmitateRefChem:78680

名称をさらに表示

14-メチルペンタデカン酸イソパルミチン酸

Iso-C16:0DTXCID0038590DTXSID9067726FA(i-16:0)251-256-7636-922-0ZONJATNKKGGVSU-UHFFFAOYSA-N4669-02-7

データベース識別子

CAS: 32844-67-0、4669-02-7
PubChem CID: 36247
DTXSID: DTXSID9067726
ChEBI: CHEBI:84890
UNII: IHU3LRR6SX
EC Number: 251-256-7、636-922-0
Nikkaji: J397.595I

物性

構造計算による物性

XLogP: 6.1
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: 13
重原子数: 18
形式電荷: 0
複雑度: 188

実験および物理化学的性質

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

Melting Point61.8 - 62.4 °C

Physical Description · 2 件

Other Solid

Solid

物理化学的性質

LogP: 6.655 · 6.655 (est)
EPAの化学物質情報: Isohexadecanoic acid (32844-67-0)

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 2.5% (1 of 40) of reports.

Warning

H315 (97.5%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

This chemical does not meet GHS hazard criteria for 100% (2 of 2) of all reports.

危険有害性情報

Regulatory Information · 3 件

Chemical: Pentadecanoic acid, 14-methyl-

Isohexadecanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Isohexadecanoic acid are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Isohexadecanoic 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.

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and Categories · 2 件

Skin Irrit. 2 (97.5%)

Not Classified

安全データ

tsca: TSCA listed

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

U.S. Production2023: 250,000 - <550,000 lb

Industry UsesLubricating agent

General Manufacturing Information · 2 件

Paper Manufacturing

Isohexadecanoic acid: ACTIVE

サプライヤー19 社

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