Basic information
- CAS
14296-81-2- Standard SMILES
C=C1CCC(=C)C(=C)C1- InChIKey
AMBNQWVPTPHADI-UHFFFAOYSA-N- Molecular formula
- C9H12
- Average molar mass
- 120.19 g/mol
- Monoisotopic mass
- 120.09390038
Names & identifiers
- Preferred name
- 1,2,4-Trimethylenecyclohexane
- IUPAC
- 1,2,4-trimethylidenecyclohexane
- English name
- 1,2,4-Tris(methylene)cyclohexane
- Molecular formula
- C9H12
- Molecular weight
- 120.19
Names & synonyms
1,2,4-Trimethylenecyclohexane14296-81-2DTXSID101308020RefChem:1052085DTXCID1017379401,2,4-trimethylidenecyclohexane1,2,4-Tris(methylene)cyclohexane2XFV25Y5N6Cyclohexane, 1,2,4-tris(methylene)-UNII-2XFV25Y5N61,2,4-Trimethyl-CyclohexaneSCHEMBL1370813
Show more names
1,2,4-Trimethylenecyclohexane #CHEBI:2312731,2,4-Tri(methylidene)cyclohexane1,2,4-tris(methylene)-cyclohexane1,2,4-Trimethyl-trans,cis-CyclohexaneCyclohexane, 1,2,4-trimethyl- (8CI)(9CI)1,2,4-Trimethyl-(1R,2R,4R)-rel-Cyclohexane1,2,4-Trimethyl-(1alpha,2beta,4beta)-Cyclohexane
Database identifiers
- CAS
14296-81-2- PubChem CID
- 570705
- DTXSID
DTXSID101308020- ChEBI
CHEBI:231273- UNII
- 2XFV25Y5N6
- Nikkaji
- J126.123A
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 172
Experimental & physicochemical properties
Kovats Retention Index1297
Physicochemical properties
- Melting point
- 270 °C · >270 °C
- Boiling point
- 161.6 · 161.6±15.0 °C(Predicted)
- Density
- 0.83 · 0.83±0.1 g/cm3(Predicted)
- FDA UNII
- 2 XFV25Y5N6 · 2XFV25Y5N6
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Related reactions
2 records
Compound notes
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