cycloheptadec-9-en-1-one

• ChemBase ID: 126622
• Molecular Formular: C17H30O
• Molecular Mass: 250.4195
• Monoisotopic Mass: 250.22966558
• SMILES: O=C1CCCCCCC/C=C/CCCCCCC1
• Canonical SMILES: O=C1CCCCCCC/C=C/CCCCCCC1
• InChI: InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2
• InChIKey: ZKVZSBSZTMPBQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cycloheptadec-9-en-1-one
• IUPAC Traditional name: civetone
• Synonyms: cis-9-Cycloheptadecen-1-one; Civetone; Cycloheptadec-9-en-1-one; 9-环十七烯-1-酮

Database IDs

• CAS Number: 74244-64-7; 542-46-1
• EC Number: 208-813-4
• MDL Number: MFCD19303380
• PubChem SID: 162220952
• PubChem CID: 11334208; 5315941
• Chemspider ID: 4475121
• FEMA ID: 3425
• Unique Ingredient Identifier: P0K30CV1UE
• Wikipedia Title: Civetone
• Council of Europe Number: 11744
• Flavis Number: 7.11

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.016528
• LogD (pH = 7.4): 6.016528
• Log P: 6.016528
• Molar Refractivity: 79.975 cm^3
• Polarizability: 31.182209 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Crystalline solid
• Melting Point: 31-32 °C
• Boiling Point: 342 °C
• Density: 0.917 at 33 °C

Safety Information

• RTECS: GU2990000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 38
• Safety Statements: 36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Empirical Formula (Hill Notation): C17H30O