ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate

• ChemBase ID: 119178
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: c1(c(oc(=O)cc1C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)cc(=O)oc1C
• InChI: InChI=1S/C10H12O4/c1-4-13-10(12)9-6(2)5-8(11)14-7(9)3/h5H,4H2,1-3H3
• InChIKey: FBPWNVQUVXSXKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate
• IUPAC Traditional name: ethyl 2,4-dimethyl-6-oxopyran-3-carboxylate
• Synonyms: ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate; Ethyl 4,6-dimethyl-2-oxo-2H-pyran-5-carboxylate; Ethyl isodehydracetate; Isodehydroacetic acid ethyl ester; Ethyl isodehydroacetate; 4,6-二甲基-2-氧-2H-吡喃-5-甲酸乙酯; 异脱氢乙酸乙酯; 4,6-二甲基阔马酸乙酯

Database IDs

• CAS Number: 3385-34-0
• EC Number: 222-195-3
• MDL Number: MFCD00006643
• Beilstein Number: 145951
• PubChem SID: 162107788; 24894507
• PubChem CID: 76918

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3625457
• LogD (pH = 7.4): 1.3625457
• Log P: 1.3625457
• Molar Refractivity: 51.7135 cm^3
• Polarizability: 19.512714 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 17-18 °C(lit.); 17-18°C
• Boiling Point: 290-295 °C(lit.); 290-295°C
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.167; 1.167 g/mL at 25 °C(lit.)
• Refractive Index: 1.5150; n20/D 1.515(lit.)

Safety Information

• German water hazard class: 3
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: 98%; 99%
• Empirical Formula (Hill Notation): C10H12O4

DETAILS

Sigma Aldrich - E33408

Packaging
25 g in glass bottle