[(3R)-3,7-dimethyloct-7-enyl] (2S)-2,3-dimethylbutanoate
Basic information
- CAS
74499-48-2- Standard SMILES
C=C(C)CCC[C@@H](C)CCOC(=O)[C@@H](C)C(C)C- InChIKey
QDNHVYZUXLZOCR-CABCVRRESA-N- Molecular formula
- C16H30O2
- Average molar mass
- 254.41 g/mol
- Monoisotopic mass
- 254.2245802
Names & identifiers
- Preferred name
- [(3R)-3,7-dimethyloct-7-enyl] (2S)-2,3-dimethylbutanoate
- IUPAC
- [(3R)-3,7-dimethyloct-7-enyl] (2S)-2,3-dimethylbutanoate
- English name
- 2-Butenoic acid,3-methyl-, 3,7-dimethyl-7-octen-1-yl ester
- Molecular formula
- C15H26O2
- Molecular weight
- 238.37
Names & synonyms
alpha-citronellyl senecioate2-Butenoic acid,3-methyl-, 3,7-dimethyl-7-octen-1-yl ester
Database identifiers
- CAS
74499-48-2- PubChem CID
- 3085995
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 10
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 256
Physicochemical properties
- Boiling point
- 311.6 · 311.6±21.0 °C(Predicted)
- Density
- 0.888 · 0.888±0.06 g/cm3(Predicted)
- LogP
- 5.932 · 5.932 (est)
- EPA Substance Registry System
- 2 · 2-Butenoic acid, 3-methyl-, 3,7-dimethyl-7-octenyl ester (74499-48-2)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
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Related reactions
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Compound notes
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