2,2-dimethylhexan-3-one

• ChemBase ID: 29759
• Molecular Formular: C8H16O
• Molecular Mass: 128.21204
• Monoisotopic Mass: 128.12011513
• SMILES: CC(C(=O)CCC)(C)C
• Canonical SMILES: CCCC(=O)C(C)(C)C
• InChI: InChI=1S/C8H16O/c1-5-6-7(9)8(2,3)4/h5-6H2,1-4H3
• InChIKey: PYCHXHVFOZBVEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylhexan-3-one
• IUPAC Traditional name: 3-hexanone, 2,2-dimethyl-
• Synonyms: 2,2-Dimethy-3-hexanone; tert-Butyl propyl ketone; 2,2-DIMETHYL-3-HEXANONE; tert-Butyl n-propyl ketone; 2,2-Dimethyl-3-hexanone; 2,2-二甲基-3-己酮

Database IDs

• CAS Number: 5405-79-8
• MDL Number: MFCD00027140
• PubChem SID: 160993066
• PubChem CID: 221168

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0509207
• LogD (pH = 7.4): 3.0509207
• Log P: 3.0509207
• Molar Refractivity: 39.1251 cm^3
• Polarizability: 15.542171 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.4105

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%; 99%

DETAILS

MP Biomedicals - 05223510

MP Biomedicals Rare Chemical collection