(2E,6Z)-nona-2,6-dien-1-ol

• ChemBase ID: 144867
• Molecular Formular: C9H16O
• Molecular Mass: 140.22274
• Monoisotopic Mass: 140.12011513
• SMILES: CC/C=C\CC/C=C/CO
• Canonical SMILES: CC/C=C\CC/C=C/CO
• InChI: InChI=1S/C9H16O/c1-2-3-4-5-6-7-8-9-10/h3-4,7-8,10H,2,5-6,9H2,1H3/b4-3-,8-7+
• InChIKey: AMXYRHBJZOVHOL-ODYTWBPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E,6Z)-nona-2,6-dien-1-ol
• IUPAC Traditional name: (2E,6Z)-nona-2,6-dien-1-ol
• Synonyms: trans-2,cis-6-Nonadien-1-ol; 反-2,顺-6-壬二烯醇

Database IDs

• CAS Number: 28069-72-9
• EC Number: 248-816-8
• MDL Number: MFCD00014055
• PubChem SID: 24901322; 162239079
• PubChem CID: 5362833
• FEMA ID: 2780
• Council of Europe Number: 589
• Flavis Number: 2.231

CALCULATED PROPERTIES

• Acid pKa: 16.081469
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4602294
• LogD (pH = 7.4): 2.4602294
• Log P: 2.4602294
• Molar Refractivity: 47.2191 cm^3
• Polarizability: 17.467894 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 96-100 °C(lit.)
• Flash Point: 203 °F; 95 °C
• Density: 0.873 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.468(lit.)
• Organoleptic: melon; vegetable; green; violet

Safety Information

• RTECS: RA5394000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 38
• Safety Statements: 26-36-38
• 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
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FCC

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥95%
• Grade: FG; Halal; Kosher; NI
• Contains: 0.10% alpha-tocopherol, synthetic as antioxidant
• Linear Formula: CH3CH2CH=CHCH2CH2CH=CHCH2OH