2-methylheptan-3-one

• ChemBase ID: 107387
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CCCCC(=O)C(C)C
• Canonical SMILES: CCCCC(=O)C(C)C
• InChI: InChI=1S/C8H16O/c1-4-5-6-8(9)7(2)3/h7H,4-6H2,1-3H3
• InChIKey: XYYMFUCZDNNGFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylheptan-3-one
• IUPAC Traditional name: 3-heptanone, 2-methyl-
• Synonyms: 3-METHYL-2-HEPTANONE; Butyl isopropyl ketone; 2-Methyl-3-heptanone; 2-Methylheptan-3-one; 丁基异丙基酮; 2-甲基-3-庚酮

Database IDs

• CAS Number: 13019-20-0
• EC Number: 235-877-0
• MDL Number: MFCD00009481
• PubChem SID: 24901966; 162094892; 24846595
• PubChem CID: 25611
• FEMA ID: 4000
• Flavis Number: 7.24

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.939475
• LogD (pH = 7.4): 2.939475
• Log P: 2.939475
• Molar Refractivity: 39.2251 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: 158-160 °C(lit.)
• Flash Point: 109.4 °F; 43 °C
• Density: 0.816 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.411(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 16-26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-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 1224 3/PG 3

Product Information

• Purity: 95+%; 98%; 99%
• Linear Formula: CH3(CH2)3COCH(CH3)2

DETAILS

MP Biomedicals - 05203506

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 103128

Packaging
5 g in glass bottle

Sigma Aldrich - W400009

Packaging
25, 100 g in poly bottle