Basic information
- CAS
63834-30-0- Standard SMILES
CCCCC(CC)C(O)C(=O)O- InChIKey
DJDGGSPGQFGVMX-UHFFFAOYSA-N- Molecular formula
- C9H18O3
- Average molar mass
- 174.24 g/mol
- Monoisotopic mass
- 174.12559443
Names & identifiers
- Preferred name
- 3-Ethyl-2-hydroxyheptanoic acid
- IUPAC
- 3-ethyl-2-hydroxyheptanoic acid
- English name
- 3-Ethyl-2-hydroxyheptanoic acid
- Molecular formula
- C9H18O3
- Molecular weight
- 174.24
Names & synonyms
3-Ethyl-2-hydroxyheptanoic acid2-Hydroxy-3-ethylheptanoic acidHEPTANOIC ACID, 3-ETHYL-2-HYDROXY-63834-30-0UNII-E807394JWOE807394JWOKyselina 2-hydroxy-3-ethylheptanova [Czech]Kyselina 2-hydroxy-3-ethylheptanovaDTXSID80980437RefChem:93818DTXCID601407714NSC6504
Show more names
SCHEMBL11440612NSC-6504NSC26518NSC-26518AKOS013906528DB-315394Q27276985
Database identifiers
- CAS
63834-30-0- PubChem CID
- 44788
- DTXSID
DTXSID80980437- UNII
- E807394JWO
- Nikkaji
- J73.633C
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 134
Physicochemical properties
- Boiling point
- 245.22 °C · 245.22°C (rough estimate)
- Density
- 1.0069 · 1.0069 (rough estimate)
- refractive index
- 1.43 · 1.4300 (estimate)
- FDA UNII
- 807394 JWO · E807394JWO
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…