hexan-3-one

• ChemBase ID: 107575
• Molecular Formular: C6H12O
• Molecular Mass: 100.15888
• Monoisotopic Mass: 100.088815
• SMILES: CCCC(=O)CC
• Canonical SMILES: CCCC(=O)CC
• InChI: InChI=1S/C6H12O/c1-3-5-6(7)4-2/h3-5H2,1-2H3
• InChIKey: PFCHFHIRKBAQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexan-3-one
• IUPAC Traditional name: 3-hexanone
• Synonyms: Ethyl propyl ketone; 3-Hexanone; hexan-3-one; Ethyl n-propyl ketone; ETHYL n-PROPYL KETONE; 乙基丙基甲酮; 3-己酮

Database IDs

• CAS Number: 589-34-4; 589-38-8
• EC Number: 209-645-4; 209-643-3
• MDL Number: MFCD00009402
• Beilstein Number: 1738025
• PubChem SID: 24846592; 24901614; 162093735; 24869932
• PubChem CID: 11509
• FEMA ID: 3290
• Council of Europe Number: 4125
• Flavis Number: 7.096

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9519202
• LogD (pH = 7.4): 1.9519202
• Log P: 1.9519202
• Molar Refractivity: 30.0496 cm^3
• Polarizability: 11.85328 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -55 - -53°C; -55°C
• Boiling Point: 119-121°C; 123 °C(lit.)
• Flash Point: 15°C(59°F); 23 °C; 73.4 °F
• Density: 0.815 g/mL at 25 °C(lit.); 0.817
• Refractive Index: 1.4010; n20/D 1.400(lit.)
• Hydrophobicity(logP): 1.379
• Organoleptic: grape; ethereal; earthy; wine-like

Safety Information

• RTECS: MP1575000
• European Hazard Symbols: Flammable (F); Irritant (Xi); Harmful (Xn)
• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; II
• Risk Statements: 10-36/37/38; 11; R:11-38-50/53-65-67
• Safety Statements: 26; 9-16; S:9-16-29-33-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H225; H226-H315-H319-H335
• GHS Precautionary statements: P210-P403; P261-P305 + P351 + P338
• 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: ≥97%; 95%; 97+%; 98%
• Grade: analytical standard, for environmental analysis; NI
• Linear Formula: CH3CH2CH2COC2H5

DETAILS

MP Biomedicals - 05204225

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 103020

Packaging
10, 100 g in glass bottle

Sigma Aldrich - W329002

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