3-Hydroxyoctadecanoic acid
Basic information
- CAS
17773-30-7- Standard SMILES
CCCCCCCCCCCCCCCC(O)CC(=O)O- InChIKey
POMQYTSPMKEQNB-UHFFFAOYSA-N- Molecular formula
- C18H36O3
- Average molar mass
- 300.5 g/mol
- Monoisotopic mass
- 300.26644501
Overview
3-hydroxyoctadecanoic acid is a hydroxyoctadecanoic acid and a 3-hydroxy monocarboxylic acid. It is a conjugate acid of a 3-hydroxyoctadecanoate.
Names & identifiers
- Preferred name
- 3-Hydroxyoctadecanoic acid
- IUPAC
- 3-hydroxyoctadecanoic acid
- English name
- rac-3-Hydroxyoctadecanoic Acid
- Molecular formula
- C18H36O3
- Molecular weight
- 300.48
Names & synonyms
3-hydroxyoctadecanoic acid17773-30-7CHEBI:50578DTXSID501346294RefChem:1068013DTXCID508298893-hydroxystearic acid45261-96-9Octadecanoic acid, 3-hydroxy-rac-3-Hydroxyoctadecanoic Acid3-hydroxy-octadecanoic acidMFCD00673437
Show more names
beta-Hydroxystearic acidbeta-Hydroxyoctadecanoic acid3-hydroxystearic acid|||3-hydroxyoctadecanoic acid
DL-3-hydroxy stearic acid3-Hydroxyoctadecanoicacid3-HODASCHEMBL310070orb1692677POMQYTSPMKEQNB-UHFFFAOYSA-N3-Hydroxyoctadecanoic acid (NIST)LMFA02000121
Database identifiers
- CAS
17773-30-7- PubChem CID
- 5282907
- DTXSID
DTXSID501346294- ChEBI
CHEBI:50578- Nikkaji
- J297.105D
Properties
Computed structural properties
- XLogP
- 6.9
- Topological polar surface area
- 57.5 Ų
- 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 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Calculation: Single Field; Dataset: Oxylipins]
Physicochemical properties
- Melting point
- 88 · 88-90°C
- Boiling point
- 432.2 · 432.2±28.0 °C(Predicted)
- Density
- 0.944 · 0.944±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- DMSO (Slightly), Methanol (Slightly, Sonicated)
- form
- Solid
- pka
- 4.38 · 4.38±0.10(Predicted)
- color
- White to Off-White
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Description3-hydroxy Stearic acid is a long-chain saturated fatty acid and intermediate in the production of 3-hydroxy octadecanedioic acid from stearic acid . 3-hydroxy Stearic acid is found in C. pyloridis, a bacteria implicated in the etiology of peptic ulcers. [Matreya, LLC. Catalog No. 1743]
Usesrac-3-Hydroxyoctadecanoic acid is a fatty acid found in foodstuffs such as vegetable oils, milk, and dairy products. rac-3-Hydroxyoctadecanoic acid is also used as a chemical marker to identify and confirm the presence of Campylobacter pylori, a gram-negative bacteria that cause duodenal ulcers in humans.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 3-hydroxyoctadecanoic acid is a 3-hydroxy monocarboxylic acid and a hydroxyoctadecanoic acid. It is a conjugate acid of a 3-hydroxyoctadecanoate.
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