octan-2-one

• ChemBase ID: 108736
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCCCCCC(=O)C
• Canonical SMILES: CCCCCCC(=O)C
• InChI: InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
• InChIKey: ZPVFWPFBNIEHGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octan-2-one
• IUPAC Traditional name: 2-octanone
• Synonyms: n-HEXYL METHYL KETONE; octan-2-one; n-Hexyl methyl ketone; Hexyl methyl ketone; 2-Octanone; 己基甲基酮; 2-辛酮

Database IDs

• CAS Number: 111-13-7
• EC Number: 203-837-1
• MDL Number: MFCD00009540
• Beilstein Number: 635843
• Merck Index: 144711
• PubChem SID: 24845301; 162088916; 24898001; 24901181
• PubChem CID: 8093
• FEMA ID: 2802
• Council of Europe Number: 153
• Flavis Number: 7.019

CALCULATED PROPERTIES

• Acid pKa: 19.643448
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.5850904
• LogD (pH = 7.4): 2.5850904
• Log P: 2.5850904
• Molar Refractivity: 39.2257 cm^3
• Polarizability: 15.542171 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -16 °C(lit.); -16°C; -16°C; -17 - -16°C
• Boiling Point: 172-173°C; 173 °C(lit.); 173°C
• Flash Point: 132.8 °F; 56 °C; 63°C(145°F)
• Density: 0.819; 0.819 g/ml; 0.819 g/mL at 25 °C(lit.)
• Refractive Index: 1.4150; n20/D 1.416; n20/D 1.416(lit.)
• Hydrophobicity(logP): 2.437
• Organoleptic: green; fruity; floral; herbaceous

Safety Information

• RTECS: RH1484000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1224
• German water hazard class: 1
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 21; 21-36/37/38; R:27
• Safety Statements: 26-36/37; 36/37; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H312; H311-H315-H319-H335-H227-H303
• GHS Precautionary statements: P210-P305+P351+P338-P361-P302+P352-P405-P501A; P280
• 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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; ≥99.5% (GC); 95%; 95+%; 98%
• Grade: analytical standard; Kosher; NI; reagent grade
• Shelf Life: (limited shelf life, expiry date on the label)
• Linear Formula: CH3(CH2)5COCH3

DETAILS

MP Biomedicals - 05208550

MP Biomedicals Rare Chemical collection

Sigma Aldrich - O4709

Packaging
2 kg in glass bottle
25, 500 g in glass bottle

Sigma Aldrich - W280208

Packaging
1 sample in glass bottle
20 kg in comp drum
800 g in glass bottle
1, 2.5 kg in glass bottle
4, 8 kg in steel drum