2-Hydroxystearic acid

HCID 69417CAS 1330-70-7

Substructure search Find similar structures

Basic information

Standard SMILES: CCCCCCCCCCCCCCCCC(O)C(=O)O
InChIKey: KIHBGTRZFAVZRV-UHFFFAOYSA-N
Molecular formula: C18H36O3
Average molar mass: 300.5 g/mol
Monoisotopic mass: 300.26644501

Overview

2-hydroxyoctadecanoic acid is a long-chain fatty acid that is stearic (octadecanoic) acid substituted at position 2 by a hydroxy group. It has a role as a human metabolite. It is a 2-hydroxy fatty acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 2-hydroxyoctadecanoate.

Names & identifiers

Preferred name: 2-Hydroxystearic acid
IUPAC: 2-hydroxyoctadecanoic acid
English name: 2-Hydroxyoctadecanoic acid
Molecular formula: C18H36O3
Molecular weight: 300.48

Names & synonyms

2-Hydroxyoctadecanoic acid2-Hydroxystearic acid629-22-1alpha-Hydroxystearic acidOctadecanoic acid, 2-hydroxy-99EP4WX42OCHEBI:19660DTXSID70415248NSC-907alpha-hydroxyoctadecanoic acidRefChem:909952DTXCID30964045

Show more names

hydroxyoctadecanoic acid2-HYDROXY C18:0 ACID6-hydroxystearic acidA-HYDROXYSTEARIC ACID

688-468-81330-70-7dl-2-hydroxystearic acidOctadecanoic acid, hydroxy-MFCD000465262-hydroxy-octadecanoic acidDL-alpha-Hydroxystearic acid.alpha.-Hydroxystearic acid

Database identifiers

CAS: 1330-70-7、17773-30-7、629-22-1
PubChem CID: 69417
DTXSID: DTXSID70415248
ChEMBL: CHEMBL4562220
ChEBI: CHEBI:19660
UNII: 99EP4WX42O
EC Number: 688-468-8
Nikkaji: J95.427F

Properties

Computed structural properties

XLogP: 7.5
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 16
Heavy atoms: 21
Formal charge: 0
Complexity: 229

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Octadecanoids [FA02] -> Other Octadecanoids [FA0200]

Collision Cross Section180.4 Å² [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Calculation: Single Field; Dataset: Oxylipins]

Physicochemical properties

storage temp.: Sealed in dry,Room Temperature
FDA UNII: 99 EP4WX42O · 99EP4WX42O
EPA Substance Registry System: Octadecanoic acid, hydroxy- (1330-70-7)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
WGK Germany: 3 · 3
TSCA: TSCA listed

Safety & regulation

GHS classification

GHS Classification · 3 items

This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.

Not Classified

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: Octadecanoic acid, hydroxy-

Status: Active Update: 21-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/32060

Octadecanoic acid, hydroxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified

Safety data

wgk: 3
tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationOctadecanoic acid, hydroxy-: ACTIVE

Applications

Uses2-Hydroxystearic Acid can be used to study the differential effects of post-weaning diet and maternal obesity on mouse liver and brain metabolomes.

Suppliers50 total

陕西凯尔凯医药科技有限公司029-2148545164 17392779578 · [email protected]

陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]

西安凯美科新材料有限公司13720451009 13720451009 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

河南赢创生物科技有限公司16650615803 · [email protected]

Additional notes · 1 item

DefinitionChEBI: 2-hydroxyoctadecanoic acid is a long-chain fatty acid that is stearic (octadecanoic) acid substituted at position 2 by a hydroxy group. It has a role as a human metabolite. It is a 2-hydroxy fatty acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 2-hydroxyoctadecanoate.