6-methylhept-5-en-2-one

• ChemBase ID: 108784
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CC(=O)CCC=C(C)C
• Canonical SMILES: CC(=O)CCC=C(C)C
• InChI: InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
• InChIKey: UHEPJGULSIKKTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylhept-5-en-2-one
• IUPAC Traditional name: 6-methyl-5-hepten-2-one
• Synonyms: 6-Methyl-5-hepten-2-one; 2-METHYL-2-HEPTEN-6-ONE; 6-methylhept-5-en-2-one; 6-Methyl-5-hepten-2-one; 6-甲基-5-庚烯-2-酮

Database IDs

• CAS Number: 110-93-0
• EC Number: 203-816-7
• MDL Number: MFCD00008905
• Beilstein Number: 1741705
• PubChem SID: 162095648; 24896956; 24901276; 24901275; 24885149
• PubChem CID: 9862
• FEMA ID: 2707
• Council of Europe Number: 149c; 149
• Flavis Number: 7.015

CALCULATED PROPERTIES

• Acid pKa: 19.598764
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0219612
• LogD (pH = 7.4): 2.0219612
• Log P: 2.0219612
• Molar Refractivity: 40.0233 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

• Melting Point: -67 - -65°C; -67°C
• Boiling Point: 172-174°C; 73 °C/18 mmHg(lit.)
• Flash Point: 132.8 °F; 56 °C; 56°C(133°F)
• Density: 0.855; 0.855 g/mL at 25 °C(lit.)
• Refractive Index: 1.4390; n20/D 1.439; n20/D 1.439(lit.)
• Hydrophobicity(logP): 1.823
• Organoleptic: oily; herbaceous; green

Safety Information

• RTECS: MJ9700000
• UN Number: 1224; UN1224
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3; III
• 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, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1224 3/PG 3
• Regulation Compliance: FCC; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥96.0% (GC); ≥98%; 95%; 95+%; 98%; 99%
• Grade: Kosher; natural; NI; purum
• Linear Formula: (CH3)2C=CHCH2CH2COCH3
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05208706

MP Biomedicals Rare Chemical collection

Sigma Aldrich - M48805

Packaging
5, 100 mL in glass bottle

Sigma Aldrich - W270733

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle

Sigma Aldrich - W270709

Packaging
1 kg in glass bottle
8 kg in steel drum
1 sample in glass bottle
20 kg in comp drum