Basic information
- CAS
2490-54-2- Standard SMILES
CCC(C)CC(C)CC(=O)OC- InChIKey
VIWHAEJWACQGQR-UHFFFAOYSA-N- Molecular formula
- C10H20O2
- Average molar mass
- 172.26 g/mol
- Monoisotopic mass
- 172.14632988
Names & identifiers
- Preferred name
- Methyl 3,5-dimethylheptanoate
- IUPAC
- methyl 3,5-dimethylheptanoate
- English name
- 3,5-Dimethylheptanoic acid methyl ester
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26
Names & synonyms
Methyl 3,5-dimethylheptanoateHeptanoic acid, 3,5-dimethyl-, methyl esterDTXSID103391712490-54-2RefChem:354576DTXCID10290253VIWHAEJWACQGQR-UHFFFAOYSA-NSCHEMBL28292524Methyl 3,5-dimethylheptanoate #3,5-Dimethylheptanoic acid methyl ester
Database identifiers
- CAS
2490-54-2- PubChem CID
- 554171
- DTXSID
DTXSID10339171- Nikkaji
- J102.398E
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 132
Physicochemical properties
- Boiling point
- 185 · 185.0±8.0 °C(Predicted)
- Density
- 0.87 · 0.870±0.06 g/cm3(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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