2-methyl-2-(prop-2-en-1-yl)cyclopentane-1,3-dione

• ChemBase ID: 148985
• Molecular Formular: C9H12O2
• Molecular Mass: 152.19038
• Monoisotopic Mass: 152.08372962
• SMILES: CC1(C(=O)CCC1=O)CC=C
• Canonical SMILES: C=CCC1(C)C(=O)CCC1=O
• InChI: InChI=1S/C9H12O2/c1-3-6-9(2)7(10)4-5-8(9)11/h3H,1,4-6H2,2H3
• InChIKey: MCOMBKZMVPQQKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-2-(prop-2-en-1-yl)cyclopentane-1,3-dione
• IUPAC Traditional name: 2-methyl-2-(prop-2-en-1-yl)cyclopentane-1,3-dione
• Synonyms: 2-Allyl-2-methyl-1,3-cyclopentanedione; 2-烯丙基-2-甲基-1,3-环戊二酮

Database IDs

• CAS Number: 26828-48-8
• MDL Number: MFCD00009954
• PubChem SID: 162243155; 24856431
• PubChem CID: 141324

CALCULATED PROPERTIES

• Acid pKa: 16.29712
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0604923
• LogD (pH = 7.4): 2.0604923
• Log P: 2.0604923
• Molar Refractivity: 42.6612 cm^3
• Polarizability: 16.482826 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 61-62 °C/1 mmHg(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 1.026 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.477(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C9H12O2

DETAILS

Sigma Aldrich - 271330

Packaging
1 g in glass bottle