2,4,4-trimethylcyclopentan-1-one

• ChemBase ID: 112777
• Molecular Formular: C8H14O
• Molecular Mass: 126.19616
• Monoisotopic Mass: 126.10446507
• SMILES: CC1CC(C)(C)CC1=O
• Canonical SMILES: O=C1CC(CC1C)(C)C
• InChI: InChI=1S/C8H14O/c1-6-4-8(2,3)5-7(6)9/h6H,4-5H2,1-3H3
• InChIKey: OXTQEWUBDTVSFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4,4-trimethylcyclopentan-1-one
• IUPAC Traditional name: 2,4,4-trimethylcyclopentan-1-one
• Synonyms: 2,4,4-TRIMETHYL CYCLOPENTANONE; 2,4,4-Trimethylcyclopentanone; 2,4,4-三甲基环戊酮

Database IDs

• CAS Number: 4694-12-6
• EC Number: 225-155-3
• MDL Number: MFCD00019313
• PubChem SID: 162097555
• PubChem CID: 107324

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1736782
• LogD (pH = 7.4): 2.1736782
• Log P: 2.1736782
• Molar Refractivity: 37.2446 cm^3
• Polarizability: 14.80832 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 159-161°C; 160 °C(lit.)
• Flash Point: 109.4 °F; 43 °C; 43°C(110°F)
• Density: 0.877; 0.877 g/mL at 25 °C(lit.)
• Refractive Index: 1.4320; n20/D 1.432(lit.)

Safety Information

• UN Number: 1224; UN1224
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10
• Safety Statements: 16; 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• GHS Precautionary statements: P210-P241-P280-P303+P361+P353-P403+P235-P501A
• 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: 97%; 98%
• Linear Formula: (CH3)3C5H5(=O)

DETAILS

MP Biomedicals - 05225775

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 390771

Packaging
1 g in glass bottle