1-methyl-5-(propan-2-ylidene)cyclopenta-1,3-diene; 2-methyl-5-(propan-2-ylidene)cyclopenta-1,3-diene

• ChemBase ID: 295752
• Molecular Formular: C18H24
• Molecular Mass: 240.38316
• Monoisotopic Mass: 240.18780077
• SMILES: CC(=C1C=CC=C1C)C.CC(=C1C=CC(=C1)C)C
• Canonical SMILES: CC(=C1C=CC=C1C)C.CC1=CC(=C(C)C)C=C1
• InChI: InChI=1S/2C9H12/c1-7(2)9-5-4-8(3)6-9;1-7(2)9-6-4-5-8(9)3/h2*4-6H,1-3H3
• InChIKey: PXGWDICSYOIFBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-(propan-2-ylidene)cyclopenta-1,3-diene; 2-methyl-5-(propan-2-ylidene)cyclopenta-1,3-diene
• IUPAC Traditional name: 1-methyl-5-(propan-2-ylidene)cyclopenta-1,3-diene; 2-methyl-5-(propan-2-ylidene)cyclopenta-1,3-diene
• Synonyms: 3(2),6,6-Trimethylfulvene, mixture of isomers; 3(2),6,6-三甲基富烯, 异构体混合物

Database IDs

• MDL Number: MFCD02683073
• PubChem SID: 180681283
• PubChem CID: 24208783

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.3117309
• LogD (pH = 7.4): 2.3117309
• Log P: 2.3117309
• Molar Refractivity: 43.8018 cm^3
• Polarizability: 15.94082 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• UN Number: UN3295
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10
• TSCA Listed: 否
• GHS Pictograms: GHS02
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A

Product Information

• Purity: tech. 90%