Basic information
- CAS
42507-55-1- Standard SMILES
CC(C)=C[C@@H]1C=C(C)[C@H](C)C[C@H]1C=O- InChIKey
DBKJZSIBBKOBCN-UPJWGTAASA-N- Molecular formula
- C13H20O
- Average molar mass
- 192.3 g/mol
- Monoisotopic mass
- 192.15141526
Names & identifiers
- Preferred name
- 3-Cyclohexene-1-carboxaldehyde, 4,5-dimethyl-2-(2-methyl-1-propen-1-yl)-, (1R,2R,5R)-rel-
- IUPAC
- (1R,2R,5R)-4,5-dimethyl-2-(2-methylprop-1-enyl)cyclohex-3-ene-1-carbaldehyde
- English name
- (1alpha,2beta,5beta)-4,5-dimethyl-2-(2-methylpropen-1-yl)cyclohex-3-ene-1-carbaldehyde
- Molecular formula
- C13H20O
- Molecular weight
- 192.3
Names & synonyms
42507-55-1EINECS 255-858-03-Cyclohexene-1-carboxaldehyde, 4,5-dimethyl-2-(2-methyl-1-propenyl)-, (1R,2R,5R)-rel-DTXSID208848243-Cyclohexene-1-carboxaldehyde, 4,5-dimethyl-2-(2-methyl-1-propen-1-yl)-, (1R,2R,5R)-rel-RefChem:500735DTXCID201024245(1alpha,2beta,5beta)-4,5-Dimethyl-2-(2-methylpropen-1-yl)cyclohex-3-ene-1-carbaldehydeDBKJZSIBBKOBCN-UPJWGTAASA-N(1R,2R,5R)-4,5-dimethyl-2-(2-methylprop-1-en-1-yl)cyclohex-3-ene-1-carbaldehyde
Database identifiers
- CAS
42507-55-1- PubChem CID
- 170656
- DTXSID
DTXSID20884824- EC Number
- 255-858-0
- Nikkaji
- J305.017C
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 269
Physicochemical properties
- Boiling point
- 258.9 · 258.9±40.0 °C(Predicted)
- Density
- 0.978 · 0.978±0.06 g/cm3(Predicted)
- EPA Substance Registry System
- 3 · 3-Cyclohexene-1-carboxaldehyde, 4,5-dimethyl-2-(2-methyl-1-propenyl)-, (1R,2R,5R)-rel- (42507-55-1)
- 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
Chemistry & industry
Uses & manufacturing
General Manufacturing Information3-Cyclohexene-1-carboxaldehyde, 4,5-dimethyl-2-(2-methyl-1-propen-1-yl)-, (1R,2R,5R)-rel-: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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