ethyl 3-(2H3)methyl(4,4,4-2H3)but-2-enoate

• ChemBase ID: 168243
• Molecular Formular: C7H12O2
• Molecular Mass: 128.16898
• Monoisotopic Mass: 128.08372962
• SMILES: C(=CC(=O)OCC)(C)C
• Canonical SMILES: CCOC(=O)C=C(C)C
• InChI: InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3
• InChIKey: UTXVCHVLDOLVPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(^2H₃)methyl(4,4,4-^2H₃)but-2-enoate
• IUPAC Traditional name: ethyl 3-(^2H₃)methyl(4,4,4-^2H₃)but-2-enoate
• Synonyms: 3-Methyl-2-butenoic Acid Ethyl Ester-d6; Ethyl 3,3-Dimethylacrylate-d6; Ethyl 3-Methyl-2-butenoate-d6; Ethyl 3-Methylcrotonate-d6; Ethyl Dimethylacrylate-d6; Ethyl Isobutenoate-d6; Ethyl Isopropylideneacetate-d6; Ethyl Senecioate-d6; Ethyl β,β-Dimethylacrylate-d6; Ethyl β-Methylcrotonate-d6; NSC 61853-d6; NSC 99208-d6; 1-Ethyl-3-methyl-2-butenoate-d6; 3-(Methyl-d3)-2-butenoic-4,4,4 Acid Ethyl Ester; Ethyl 3-Methyl-2-butenoate-d6

Database IDs

• CAS Number: 53439-15-9
• PubChem SID: 162262375
• PubChem CID: 12252392

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.898979
• LogD (pH = 7.4): 1.898979
• Log P: 1.898979
• Molar Refractivity: 36.7646 cm^3
• Polarizability: 14.1462145 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ether; Ethyl Acetate; Hexane
• Apperance: Light Yellow Oil; Slightly Yellow Liquid

DETAILS

Toronto Research Chemicals - E890602

Volatile metabolites originating from mold growth on wall paper.

REFERENCES

• Matysik, S. et al.; J. Microbiol. Meth. 75, 182 (2008)