Basic information
- CAS
1117-10-8- Standard SMILES
C[C@H](CC(=O)O)OC(=O)C[C@@H](C)O- InChIKey
RILHUWWTCSDPAN-PHDIDXHHSA-N- Molecular formula
- C8H14O5
- Average molar mass
- 190.19 g/mol
- Monoisotopic mass
- 190.08412354
Overview
(R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid is a carboxylic ester arising from the formal condensation of the alcoholic hydroxy group of one molecule of (3R)-3-hydroxybutanoic acid with the the carboxylic acid group of another. It is a sex pheromone in the European spider Linyphia triangularis. It has a role as a pheromone and a fungal metabolite. It is a (3R)-3-hydroxybutanoic acid oligomer and a carboxylic ester. It is functionally related to a butyric acid. It is a conjugate acid of a (R)-3-[(R)-3-hydroxybutanoyloxy]butanoate.
Names & identifiers
- Preferred name
- 3R-(3R-Hydroxybutyryloxy)butyric acid
- IUPAC
- (3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid
- English name
- Butanoic acid, 3-hydroxy-, (1R)-2-carboxy-1-methylethyl ester, (3R)-
- Molecular formula
- C8H14O5
- Molecular weight
- 190.19
Names & synonyms
1117-10-83r-(3r-hydroxybutyryloxy)butyric acidRefChem:911700(R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid(3R)-3-{[(3R)-3-hydroxybutanoyl]oxy}butanoic acidButanoic acid, 3-hydroxy-, (1R)-2-carboxy-1-methylethyl ester, (3R)-(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acidC04546(R)-3-(((R)-3-Hydroxybutanoyl)oxy)butanoic acidSCHEMBL2510666CHEBI:17663DTXSID00420082
Show more names
R-3-Hydroxybutyric acid dimer
CHEBI:140392(r)-3-[(r)-3-hydroxybutyryloxy]-butyric acidH58900Q27102511
Database identifiers
- CAS
1117-10-8- PubChem CID
- 5459971
- DTXSID
DTXSID00420082- ChEBI
CHEBI:17663- Nikkaji
- J992.259H
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 83.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 189
Physicochemical properties
- Boiling point
- 160 °C · 160 °C(Press: 0.2 Torr)
- Density
- 1.211 · 1.211±0.06 g/cm3(Predicted)
- pka
- 3.95 · 3.95±0.10(Predicted)
Chemistry & industry
Suppliers5 total
Henan Alfa Chemical Co., Ltd+8618339805032 · [email protected]
南京今冉生物新材料科技有限公司+86-025-58218501; 19941513806 · [email protected]
济南尚博生物科技有限公司+8615866703830 · [email protected]
ChiRial Biomaterial Co Ltd+86-19941513806 +86-19941513806 · [email protected]
上海帛亦医药科技有限公司15901735131 · [email protected]
Additional notes
DefinitionChEBI: (R)-3-[(R)-3-hydroxybutanoyloxy]butanoic acid is a carboxylic ester arising from the formal condensation of the alcoholic hydroxy group of one molecule of (3R)-3-hydroxybutanoic acid with the the carboxylic acid group of another. It is a sex pheromone in the European spider Linyphia triangularis. It has a role as a pheromone and a fungal metabolite. It is a carboxylic ester and a (3R)-3-hydroxybutanoic acid oligomer. It is functionally related to a butyric acid. It is a conjugate acid of a (R)-3-[(R)-3-hydroxybutanoyloxy]butanoate.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…