1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one

• ChemBase ID: 119565
• Molecular Formular: C13H20O
• Molecular Mass: 192.2973
• Monoisotopic Mass: 192.15141526
• SMILES: C1(=C(CCCC1(C)C)C)C(=O)/C=C/C
• Canonical SMILES: C/C=C/C(=O)C1=C(C)CCCC1(C)C
• InChI: InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+
• InChIKey: BGTBFNDXYDYBEY-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one; (2E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one
• IUPAC Traditional name: damascone
• Synonyms: β-Damascone; Rose ketones; Damascone; (E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one

Database IDs

• CAS Number: 23726-91-2
• EC Number: 245-842-1
• MDL Number: MFCD00661756
• Beilstein Number: 2046078
• PubChem SID: 162102839; 24858314
• PubChem CID: 5374527
• Wikipedia Title: Damascone

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.043525
• LogD (pH = 7.4): 4.043525
• Log P: 4.043525
• Molar Refractivity: 61.8998 cm^3
• Polarizability: 23.56227 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 100 °C; 212 °F
• Density: 0.934 g/mL; 0.934 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.498

Safety Information

• RTECS: EN0340000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 43; R43
• Safety Statements: 36/37; S36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H317
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C13H20O
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 30395

Packaging
1, 25 mL in glass bottle