Basic information
- CAS
32844-67-0- Standard SMILES
CC(C)CCCCCCCCCCCCC(=O)O- InChIKey
ZONJATNKKGGVSU-UHFFFAOYSA-N- Molecular formula
- C16H32O2
- Average molar mass
- 256.42 g/mol
- Monoisotopic mass
- 256.24023026
Overview
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.
Names & identifiers
- Preferred name
- 14-Methylpentadecanoic acid
- IUPAC
- 14-methylpentadecanoic acid
- English name
- isohexadecanoic acid
- Molecular formula
- C16H32O2
- Molecular weight
- 256.42408
Names & synonyms
14-Methylpentadecanoic acidISOPALMITIC ACIDIsohexadecanoic acid32844-67-0Pentadecanoic acid, 14-methyl-IHU3LRR6SX14-methyl-pentadecanoic acidUNII-IHU3LRR6SXEINECS 251-256-7CHEBI:84890isopalmitateRefChem:78680
Show more names
Iso-C16:0DTXCID0038590DTXSID9067726FA(i-16:0)251-256-7636-922-0ZONJATNKKGGVSU-UHFFFAOYSA-N4669-02-7
Database identifiers
- 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
Properties
Computed structural properties
- XLogP
- 6.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 13
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 188
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Melting Point61.8 - 62.4 °C
Physical Description
Other Solid
Solid
Physicochemical properties
- LogP
- 6.655 · 6.655 (est)
- EPA Substance Registry System
- Isohexadecanoic acid (32844-67-0)
- TSCA
- TSCA listed
Safety & regulation
GHS classification
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.
Hazard information
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
Safety data
- tsca
- TSCA listed
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
U.S. Production2023: 250,000 - <550,000 lb
Industry UsesLubricating agent
General Manufacturing Information
Paper Manufacturing
Isohexadecanoic acid: ACTIVE
Suppliers19 total
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
江苏艾康生物医药研发有限公司025-66061636 19370895928 · [email protected]
宜昌众意泰贸易有限公司0717-6449896 13886658719 · [email protected]
安耐吉化学&3A（安徽泽升科技有限公司）021-58432009 400-005-6266 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
Alfa Chemistry1-516-6625404 · [email protected]
成都格里迈特医药技术有限公司17308078590; 15928855497 · [email protected]
成都卡麦尔医药科技有限公司028-67136579 15828051124 · [email protected]
艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
上海一飞生物科技有限公司021-65675885 18964387627 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
湖北扬信医药科技有限公司15374522761 · [email protected]
Aladdin Scientific[email protected]
TargetMol中国（陶术生物）4008200310 15002144251 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
上海甄准生物科技有限公司18019219489 18901678489 · [email protected]
Additional notes
DefinitionChEBI: 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 branched-chain saturated fatty acid, a methyl-branched fatty acid, a long-chain fatty acid and a fatty acid 16:0. It is functionally related to a pentadecanoic acid. It is a conjugate acid of a 14-methylpentadecanoate.
Related reactions
5 records
Compound notes
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