1,3,5,5-tetramethylcyclohexa-1,3-diene

• ChemBase ID: 295719
• Molecular Formular: C10H16
• Molecular Mass: 136.23404
• Monoisotopic Mass: 136.12520051
• SMILES: CC1=CC(=CC(C1)(C)C)C
• Canonical SMILES: CC1=CC(=CC(C1)(C)C)C
• InChI: InChI=1S/C10H16/c1-8-5-9(2)7-10(3,4)6-8/h5-6H,7H2,1-4H3
• InChIKey: SZHAWDAGEJWQJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5,5-tetramethylcyclohexa-1,3-diene
• IUPAC Traditional name: 1,3,5,5-tetramethylcyclohexa-1,3-diene
• Synonyms: 1,3,5,5-Tetramethyl-1,3-cyclohexadiene; 1,3,5,5-四甲基-1,3-环己二烯

Database IDs

• CAS Number: 4724-89-4
• MDL Number: MFCD00045518
• PubChem SID: 180681250
• PubChem CID: 78453

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.0173573
• LogD (pH = 7.4): 3.0173573
• Log P: 3.0173573
• Molar Refractivity: 47.4269 cm^3
• Polarizability: 18.013159 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 52°C(126°F)
• Refractive Index: 1.4650

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: UN3295
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36/37/38
• Safety Statements: 23-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A

Product Information

• Purity: 94%