14-メチルペンタデカン酸
14-Methylpentadecanoic acid
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基本情報
- CAS
32844-67-0- 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補完中
- XLogP
- 6.1
- 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
- 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
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
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 2.5% (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
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
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
Paper Manufacturing
Isohexadecanoic acid: ACTIVE
関連反応
5 件
化合物ノート
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