(5Z)-6,10-dimethylundeca-5,9-dien-2-one

• ChemBase ID: 134430
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: CC(=CCC/C(=C\CCC(=O)C)/C)C
• Canonical SMILES: C/C(=C/CCC(=O)C)/CCC=C(C)C
• InChI: InChI=1S/C13H22O/c1-11(2)7-5-8-12(3)9-6-10-13(4)14/h7,9H,5-6,8,10H2,1-4H3/b12-9-
• InChIKey: HNZUNIKWNYHEJJ-XFXZXTDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-6,10-dimethylundeca-5,9-dien-2-one
• IUPAC Traditional name: (5Z)-6,10-dimethylundeca-5,9-dien-2-one
• Synonyms: cis-6,10-Dimethylundeca-5,9-dien-2-one; cis-Geranylacetone; Nerylacetone; 顺式-6,10-二甲基十一-5,9-二烯-2-酮; 顺式-香叶基丙酮; 橙化基丙酮

Database IDs

• CAS Number: 3879-26-3
• MDL Number: MFCD00074898
• Beilstein Number: 1722276
• PubChem SID: 24886267; 162228706
• PubChem CID: 1713001

CALCULATED PROPERTIES

• Acid pKa: 19.598763
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6816754
• LogD (pH = 7.4): 3.6816754
• Log P: 3.6816754
• Molar Refractivity: 63.8259 cm^3
• Polarizability: 24.302942 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 107 °C; 224.6 °F
• Density: 0.868 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.458-1.468

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥90.0% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C13H22O