Basic information
- CAS
56046-15-2- Standard SMILES
CC(CCCC(C)(C)O)CC(=O)O- InChIKey
LBBSPQOXZLKDOD-UHFFFAOYSA-N- Molecular formula
- C10H20O3
- Average molar mass
- 188.26 g/mol
- Monoisotopic mass
- 188.1412445
Names & identifiers
- Preferred name
- 7-Hydroxycitronellic acid
- IUPAC
- 7-hydroxy-3,7-dimethyloctanoic acid
- English name
- [S,(-)]-7-Hydroxy-3,7-dimethyloctanoic acid
- Molecular formula
- C10H20O3
- Molecular weight
- 188.26
Names & synonyms
7-hydroxy-3,7-dimethyloctanoic acid56046-15-27-Hydroxycitronellic acidCitronellic acid, hydroxy-Octanoic acid, 7-hydroxy-3,7-dimethyl-NSC-67874UR74T862RWDTXSID70290299RefChem:199176DTXCID90241445UNII-UR74T862RW[S,(-)]-7-Hydroxy-3,7-dimethyloctanoic acid
Show more names
(-)-Hydroxycitronellic acid
NSC67874SCHEMBL5054054AKOS006295230
Database identifiers
- CAS
56046-15-2- PubChem CID
- 249484
- DTXSID
DTXSID70290299- UNII
- UR74T862RW
- Nikkaji
- J40.456J
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 164
Physicochemical properties
- Boiling point
- 307.684 · 307.684±25.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.011 · 1.011±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 4.802 · 4.802±0.10(predicted)
- FDA UNII
- 74 T862RW · UR74T862RW
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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