13-Hydroxy-6,9,11-octadecatrienoic acid
Basic information
- CAS
74784-20-6- Standard SMILES
CCCCC[C@H](O)/C=C/C=C\C/C=C\CCCCC(=O)O- InChIKey
HNBLUNXZQNJFRB-KYLWABQHSA-N- Molecular formula
- C18H30O3
- Average molar mass
- 294.4 g/mol
- Monoisotopic mass
- 294.21949481
Overview
13S-HOTrE(gamma) is an octadecatrienoic acid.
Names & identifiers
- Preferred name
- 13-Hydroxy-6,9,11-octadecatrienoic acid
- IUPAC
- (6Z,9Z,11E,13S)-13-hydroxyoctadeca-6,9,11-trienoic acid
- English name
- 13(S)-HOTRE
- Molecular formula
- C18H30O3
- Molecular weight
- 294.43
Names & synonyms
74784-20-613-Hydroxy-6,9,11-octadecatrienoic acid13-HodtaDTXSID401345712RefChem:908112DTXCID801774365(6Z,9Z,11E,13S)-13-hydroxyoctadeca-6,9,11-trienoic acid13S-HOTrE(gamma)13S-hydroxy-6Z,9Z,11E-octadecatrienoic acid3-Hydroxy-8(Z),11(Z),14(Z)-eicosatrienoic acid328408-16-813-HOTrE(r)
Show more names
13(S)-HOT13(S)-HOTRE13(S)-HOTRE(GAMMA)HNBLUNXZQNJFRB-KYLWABQHSA-N13(S)HOTrE(γ),13(S) HOTrE(γ)13(S)-HOTrE(γ)(solution in ethanol)13(S)-HYDROXYOCTADECA-6Z,9Z,11E-TRIENOIC ACID
13(S)-HOTrE(|A)13(S)-HOTEBML2-D08orb1692418SCHEMBL462930013(S)-HOTrE(??)(S,6Z,9Z,11E)-13-hydroxyoctadeca-6,9,11-trienoic acidCHEBI:165777
Database identifiers
- CAS
74784-20-6- PubChem CID
- 5282971
- DTXSID
DTXSID401345712- ChEBI
CHEBI:165777
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 13
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 329
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Octadecanoids [FA02] -> Other Octadecanoids [FA0200]
Collision Cross Section178.9 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Calculation: Single Field; Dataset: Oxylipins]
Physicochemical properties
- Boiling point
- 436.457 · 436.457±33.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 0.985 · 0.985±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · Store at -20°C
- solubility
- 0.1 M · 0.1 M Na2CO3: 2 mg/ml; DMF: Miscible; DMSO: Miscible; Ethanol: Miscible; PBS pH 7.2: 0.8 mg/ml
- form
- Clear to light-yellow liquid.
- pka
- 4.741 · 4.741±0.10(predicted)
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 225 · H225-H319
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
- Danger
- Symbol(GHS)
- GHS02,GHS07
- Hazard statements
- H225-H319
- Precautionary statements
- P210-P233-P240-P241-P242-P243-P264-P280-P303+P361+P353-P305+P351+P338-P337+P313-P370+P378-P403+P235-P501
Chemistry & industry
Applications
Uses13(S)-Hydroxy-6(Z),9(Z),11(E)-octadecatrienoic acid is an ester product.
Additional notes
DefinitionChEBI: 13S-HOTrE(gamma) is an octadecatrienoic acid.
Suppliers
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Related reactions
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Compound notes
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