2-methyl-4-oxo-4H-pyran-3-yl 2-methylpropanoate

• ChemBase ID: 145812
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: Cc1c(c(=O)cco1)OC(=O)C(C)C
• Canonical SMILES: O=C(C(C)C)Oc1c(C)occc1=O
• InChI: InChI=1S/C10H12O4/c1-6(2)10(12)14-9-7(3)13-5-4-8(9)11/h4-6H,1-3H3
• InChIKey: VSBHYRPUJHEOBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-oxo-4H-pyran-3-yl 2-methylpropanoate
• IUPAC Traditional name: 2-methyl-4-oxopyran-3-yl 2-methylpropanoate
• Synonyms: Maltol isobutyrate; Maltyl isobutyrate; 异丁酸麦芽酚酯

Database IDs

• CAS Number: 65416-14-0
• EC Number: 265-755-2
• MDL Number: MFCD00036606
• PubChem SID: 162240014; 24901715
• PubChem CID: 3354132
• FEMA ID: 3462
• Council of Europe Number: 10739
• Flavis Number: 9.525

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7007763
• LogD (pH = 7.4): 1.7007763
• Log P: 1.7007763
• Molar Refractivity: 52.0749 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

• Flash Point: >113 °C; >235.4 °F
• Density: 1.149 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.497(lit.)
• Organoleptic: caramel; jam

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Product Information

• Purity: ≥98%
• Grade: FG; Halal; Kosher
• Empirical Formula (Hill Notation): C10H12O4

DETAILS

Sigma Aldrich - W346209

Biochem/physiol Actions
Taste at 10-30 ppm
Packaging
1 kg in glass bottle
1 sample in glass bottle
100, 250 g in glass bottle