trimethyl(2H5)cyclohex-2-en-1-one

• ChemBase ID: 143549
• Molecular Formular: C9H14O
• Molecular Mass: 138.20686
• Monoisotopic Mass: 138.10446507
• SMILES: C1=C(CC(CC1=O)(C)C)C
• Canonical SMILES: CC1=CC(=O)CC(C1)(C)C
• InChI: InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3
• InChIKey: HJOVHMDZYOCNQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: trimethyl(^2H₅)cyclohex-2-en-1-one
• IUPAC Traditional name: trimethyl(^2H₅)cyclohex-2-en-1-one
• Synonyms: 3,5,5-Trimethyl-2-cyclohexen-1-one-2,4,4,6,6-d5; Isophorone-2,4,4,6,6-d5

Database IDs

• CAS Number: 1262769-87-8
• MDL Number: MFCD18632583
• PubChem SID: 162237767
• PubChem CID: 71310978

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.3164454
• LogD (pH = 7.4): 2.3164454
• Log P: 2.3164454
• Molar Refractivity: 42.6464 cm^3
• Polarizability: 16.414505 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -8 °C(lit.)
• Boiling Point: 213-214 °C(lit.)
• Flash Point: 204.8 °F; 96 °C
• Density: 0.956 g/mL at 25 °C
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 21/22-36/37-40
• Safety Statements: 13-23-36/37/39-46
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312-H319-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Storage Temperature: -20°C

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 97 atom % D
• Mol. Weight: mol wt 143.09 by atom % calculation
• Empirical Formula (Hill Notation): C9H9D5O

DETAILS

Sigma Aldrich - 738085

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.