6,10-dimethylundeca-5,9-dien-2-one

• ChemBase ID: 90533
• Molecular Formular: C13H22O
• Molecular Mass: 194.31318
• Monoisotopic Mass: 194.16706532
• SMILES: O=C(CC/C=C(\C)/CCC=C(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
• InChIKey: HNZUNIKWNYHEJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,10-dimethylundeca-5,9-dien-2-one; (5E)-6,10-dimethylundeca-5,9-dien-2-one
• IUPAC Traditional name: 6,10-dimethylundeca-5,9-dien-2-one; geranylacetone
• Synonyms: Geranylacetone, (E)+(Z); trans-6,10-Dimethyl-5,9-undecadien-2-one; Geranylacetone; 6,10-Dimethyl-5,9-undecadien-2-one, mixture of isomers; Geranylacetone; 6,10-Dimethyl-5,9-undecadien-2-one; 6,10-Dimethyl-5,9-undecadien-2-one; Geranylacetone; 6,10-Dimethylundeca-5,9-dien-2-one; 香叶基丙酮, (E)+(Z); 香叶基丙酮; 6,10-二甲基-5,9-十一双烯-2-酮; 6,10-二甲基-5,9-十一烷二烯-2-酮; 香叶基丙酮

Database IDs

• CAS Number: 689-67-8; 3796-70-1
• EC Number: 223-269-8
• MDL Number: MFCD00008910
• Beilstein Number: 1722277
• PubChem SID: 24901771; 162077330; 24855069
• PubChem CID: 1549778
• FEMA ID: 3542
• Council of Europe Number: 11088
• Flavis Number: 7.123

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

• Boiling Point: 250°C; 254-258 °C(lit.); 254-258°C
• Flash Point: 110°C(230°F); 113 °C; 113°C; 235.4 °F
• Density: 0.87; 0.873; 0.873 g/mL at 25 °C(lit.)
• Refractive Index: 1.467; n20/D 1.467(lit.)
• Organoleptic: apple; rose; vegetable; green; woody

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥97%; 95+%; 97%, (Z)-isomer (nerylacetone) ca 45%
• Grade: Halal; Kosher; NI
• Impurities: mixture of cis and trans isomer
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: (CH3)2C=CHCH2CH2C(CH3)=CHCH2CH2COCH3

DETAILS

Sigma Aldrich - 250716

Packaging
25, 100 g in glass bottle

Sigma Aldrich - W354201

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
9 kg in comp drum