5-methylhept-2-en-4-one

• ChemBase ID: 127421
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: O=C(/C=C/C)C(C)CC
• Canonical SMILES: C/C=C/C(=O)C(CC)C
• InChI: InChI=1S/C8H14O/c1-4-6-8(9)7(3)5-2/h4,6-7H,5H2,1-3H3
• InChIKey: ARJWAURHQDJJAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylhept-2-en-4-one; (2E)-5-methylhept-2-en-4-one
• IUPAC Traditional name: 5-methylhept-2-en-4-one; (2E)-5-methylhept-2-en-4-one
• Synonyms: Filbertone; Hazelnut ketone; 5-Methyl-2-hepten-4-one, predominantly trans; 5-Methylhept-2-en-4-one; 榛子酮; 5-甲基-2-庚烯-4-酮; 5-甲基-2-庚烯-4-酮, 主要为反式

Database IDs

• CAS Number: 81925-81-7; 102322-83-8
• MDL Number: MFCD00792509
• PubChem SID: 162221742; 24901872
• PubChem CID: 5362588
• Chemspider ID: 4515100
• FEMA ID: 3761
• Wikipedia Title: Filbertone
• Council of Europe Number: 2085
• Flavis Number: 7.139

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9372985
• LogD (pH = 7.4): 2.9372985
• Log P: 2.9372985
• Molar Refractivity: 40.3184 cm^3
• Polarizability: 15.305483 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 169-171°C; 170 °C(lit.)
• Flash Point: 125.6 °F; 52 °C; 55°C(131°F)
• Density: 0.845 g/mL at 25 °C(lit.)
• Refractive Index: 1.4440; n20/D 1.444(lit.)
• Organoleptic: butter; hazelnut

Safety Information

• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16; 23-26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1224 3/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: 95+%; 98%; 99%
• Grade: FG; Halal; Kosher
• Linear Formula: C2H5CH(CH3)COCH=CHCH3