7-ethyl-1,4-dimethylazulene

• ChemBase ID: 126485
• Molecular Formular: C14H16
• Molecular Mass: 184.27684
• Monoisotopic Mass: 184.12520051
• SMILES: c1(ccc(c2ccc(c2c1)C)C)CC
• Canonical SMILES: CCc1ccc(c2c(c1)c(C)cc2)C
• InChI: InChI=1S/C14H16/c1-4-12-7-5-10(2)13-8-6-11(3)14(13)9-12/h5-9H,4H2,1-3H3
• InChIKey: GXGJIOMUZAGVEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-ethyl-1,4-dimethylazulene
• IUPAC Traditional name: chamazulene
• Synonyms: 1,4-Dimethyl-7-ethylazulene; Ba 2784; Camazulene; Chamazulen; Dimethulen; Dimethulene; Chamazulene; 7-Ethyl-1,4-dimethylazulene; Chamazulene

Database IDs

• CAS Number: 529-05-5
• EC Number: 208-449-6
• MDL Number: MFCD00800984
• Beilstein Number: 1306577
• PubChem SID: 162220818
• PubChem CID: 10719
• Chemspider ID: 10268
• Wikipedia Title: Chamazulene

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9475555
• LogD (pH = 7.4): 4.9475555
• Log P: 4.9475555
• Molar Refractivity: 62.2328 cm^3
• Polarizability: 25.166391 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Blue oil
• Boiling Point: 161 °C (at 12 mmHg)
• Density: 0.9883 (at 20 °C)

Safety Information

• German water hazard class: 3
• LD50: 3 g/kg (i.m., mouse)
• GHS Hazard statements: H413
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥92.0% (GC)
• Grade: analytical standard
• Shelf Life: (limited shelf life, expiry date on the label)
• Empirical Formula (Hill Notation): C14H16