5-ethyl-3-hydroxy-4-methyl-2,5-dihydrofuran-2-one

• ChemBase ID: 147782
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: CCC1C(=C(C(=O)O1)O)C
• Canonical SMILES: CCC1OC(=O)C(=C1C)O
• InChI: InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3
• InChIKey: IUFQZPBIRYFPFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-3-hydroxy-4-methyl-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 5-ethyl-3-hydroxy-4-methyl-5H-furan-2-one
• Synonyms: 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone; 5-Ethyl-3-hydroxy-4-methylfuran-2(5H)-one; 5-乙基-3-羟基-4-甲基-2(5H)-呋喃酮

Database IDs

• CAS Number: 698-10-2
• EC Number: 211-811-6
• MDL Number: MFCD00036673
• PubChem SID: 24901495; 162241965
• PubChem CID: 61199
• FEMA ID: 3153
• Council of Europe Number: 4005
• Flavis Number: 10.023

CALCULATED PROPERTIES

• Acid pKa: 9.379188
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2003592
• LogD (pH = 7.4): 1.1958855
• Log P: 1.2004166
• Molar Refractivity: 36.4396 cm^3
• Polarizability: 14.079933 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 31-35 °C(lit.)
• Boiling Point: 83-86 °C/0.5 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Refractive Index: n20/D 1.49(lit.)
• Organoleptic: caramel; maple

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: 95+%; 97%
• Grade: FG; Halal; Kosher; NI
• Empirical Formula (Hill Notation): C7H10O3