1,3,5-trimethylcyclohexa-1,4-diene

• ChemBase ID: 296091
• Molecular Formular: C9H14
• Molecular Mass: 122.20746
• Monoisotopic Mass: 122.10955045
• SMILES: CC1C=C(CC(=C1)C)C
• Canonical SMILES: CC1=CC(C=C(C1)C)C
• InChI: InChI=1S/C9H14/c1-7-4-8(2)6-9(3)5-7/h4-5,7H,6H2,1-3H3
• InChIKey: FWNSPYIKHBSEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5-trimethylcyclohexa-1,4-diene
• IUPAC Traditional name: 1,3,5-trimethylcyclohexa-1,4-diene
• Synonyms: 1,3,5-Trimethyl-1,4-cyclohexadiene; 1,3,5-三甲基-1,4-环己二烯

Database IDs

• CAS Number: 4074-23-1
• MDL Number: MFCD04974021
• PubChem SID: 180681622
• PubChem CID: 10931427

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7173104
• LogD (pH = 7.4): 2.7173104
• Log P: 2.7173104
• Molar Refractivity: 42.9518 cm^3
• Polarizability: 16.166475 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 172°C
• Flash Point: 35°C(95°F)

Safety Information

• UN Number: UN3295
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226

Product Information

• Purity: 98%