methyl 2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl](2H2)acetate

• ChemBase ID: 135693
• Molecular Formular: C13H20O3
• Molecular Mass: 224.2961
• Monoisotopic Mass: 224.1412445
• SMILES: C(C1CCC(=O)C1C/C=C/CC)C(=O)OC
• Canonical SMILES: CC/C=C/CC1C(CCC1=O)CC(=O)OC
• InChI: InChI=1S/C13H20O3/c1-3-4-5-6-11-10(7-8-12(11)14)9-13(15)16-2/h4-5,10-11H,3,6-9H2,1-2H3
• InChIKey: GEWDNTWNSAZUDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl](^2H₂)acetate
• IUPAC Traditional name: methyl 2-[3-oxo-2-(pent-2-en-1-yl)cyclopentyl](^2H₂)acetate
• Synonyms: Methyl jasmonate-methyl acetate-2,2-d2, racemic

Database IDs

• CAS Number: 1173097-50-1
• MDL Number: MFCD09842725
• PubChem SID: 162229966
• PubChem CID: 71309377

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.560205
• LogD (pH = 7.4): 2.560205
• Log P: 2.560205
• Molar Refractivity: 63.3256 cm^3
• Polarizability: 24.543266 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110 °C/0.2 mmHg
• Flash Point: 113 °C; 235.4 °F
• Density: 1.039 g/mL at 25 °C
• Mass Shift: M+2

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 97 atom % D
• Empirical Formula (Hill Notation): C13D2H18O3

DETAILS

Sigma Aldrich - 678406

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.