Basic information
- CAS
33796-86-0- Standard SMILES
CCCCC[C@H](O)CC(=O)O- InChIKey
NDPLAKGOSZHTPH-ZETCQYMHSA-N- Molecular formula
- C8H16O3
- Average molar mass
- 160.21 g/mol
- Monoisotopic mass
- 160.10994437
Overview
(S)-3-hydroxyoctanoic acid is the (S)-enantiomer of 3-hydroxyoctanoic acid. It is an enantiomer of a (R)-3-hydroxyoctanoic acid.
Names & identifiers
- Preferred name
- (3S)-3-hydroxyoctanoic acid
- IUPAC
- (3S)-3-hydroxyoctanoic acid
- English name
- (3S)-3-Hydroxyoctanoic acid
- Molecular formula
- C8H16O3
- Molecular weight
- 160.21
Names & synonyms
(3S)-3-hydroxyoctanoic acidDTXSID10463642RefChem:401395DTXCID00414461826-660-733796-86-0(S)-3-hydroxyoctanoic acid3-OH-octanoic acid3-Hydroxyoctanoic acid, (S)-3-Hydroxyoctanoic acid, (+)-UNII-KJR5TU7HW6KJR5TU7HW6
Show more names
Pinacolborane Impurity 28(3S)-3-Hydroxyoctanoic acid(EE96.79)
3-HydroxycaprylateMFCD20639872Octanoic acid, 3-hydroxy-, (3S)-Octanoic acid, 3-hydroxy-, L-3S-hydroxyoctanoic acidOctanoic acid, 3-hydroxy-, (S)-(S)-beta-OH-caprylic acid(S)-beta-hydroxycaprylic acid
Database identifiers
- CAS
33796-86-0- PubChem CID
- 11367166
- DTXSID
DTXSID10463642- ChEBI
CHEBI:37100- UNII
- KJR5TU7HW6
- EC Number
- 826-660-7
- Nikkaji
- J67.195I
Properties
Computed structural properties
- XLogP
- 1.4
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 112
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105]
Physical DescriptionSolid
Physicochemical properties
- Boiling point
- 288.3 · 288.3±23.0 °C(Predicted)
- Density
- 1.046 · 1.046±0.06 g/cm3(Predicted)
- storage temp.
- Store at room temperature
- pka
- 4.38 · 4.38±0.10(Predicted)
- Appearance
- White to off-white Solid
- FDA UNII
- 5 TU7HW6 · KJR5TU7HW6
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (50%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P264+P265, P271, P273, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Corr. 1C (50%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Pharmacology
Tissue LocationsPlacenta
Suppliers10 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [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]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
ZHENGZHOU JIUYI TIME NEW MATERIALS CO,.LTD+8613676922317 · [email protected]
南京今冉生物新材料科技有限公司+86-025-58218501; 19941513806 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
上海研邦医药科技有限公司15618536883 · [email protected]
ChiRial Biomaterial Co Ltd+86-19941513806 +86-19941513806 · [email protected]
Additional notes
DefinitionChEBI: (S)-3-hydroxyoctanoic acid is the (S)-enantiomer of 3-hydroxyoctanoic acid. It is an enantiomer of a (R)-3-hydroxyoctanoic acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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