5-methylheptan-3-one

• ChemBase ID: 107388
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCC(C)CC(=O)CC
• Canonical SMILES: CCC(CC(=O)CC)C
• InChI: InChI=1S/C8H16O/c1-4-7(3)6-8(9)5-2/h7H,4-6H2,1-3H3
• InChIKey: PSBKJPTZCVYXSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methylheptan-3-one
• IUPAC Traditional name: ethyl amylketone
• Synonyms: 5-METHYL-3-HEPTANONE; 5-methylheptan-3-one; Ethyl isoamyl ketone; 5-Methyl-3-heptanone; 乙基异戊基酮; 5-甲基-3-庚酮

Database IDs

• CAS Number: 541-85-5
• EC Number: 208-793-7
• MDL Number: MFCD00009340
• Beilstein Number: 506345
• PubChem SID: 24885121; 162093383
• PubChem CID: 7822

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.683508
• LogD (pH = 7.4): 2.683508
• Log P: 2.683508
• Molar Refractivity: 39.1992 cm^3
• Polarizability: 15.542171 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 157-162 °C(lit.)
• Flash Point: 111.2 °F; 44 °C
• Density: 0.823 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.414(lit.)

Safety Information

• RTECS: MJ7350000
• European Hazard Symbols: Irritant (Xi)
• UN Number: 2271
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37
• Safety Statements: 23
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H319-H335
• GHS Precautionary statements: 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 2271 3/PG 3

Product Information

• Purity: ≥94% (GC); 95+%
• Linear Formula: CH3CH2CH(CH3)CH2COCH2CH3

DETAILS

MP Biomedicals - 05203507

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 67260

Packaging
1 L in glass bottle