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

• ChemBase ID: 144870
• Molecular Formular: C7H10O3
• Molecular Mass: 142.1525
• Monoisotopic Mass: 142.06299418
• SMILES: CCC1C(=O)C(=C(O1)C)O
• Canonical SMILES: CCC1OC(=C(C1=O)O)C
• InChI: InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3
• InChIKey: GWCRPYGYVRXVLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 27538-09-6
• EC Number: 248-513-0
• MDL Number: MFCD03411593
• PubChem SID: 24901815; 162239082
• PubChem CID: 33931
• FEMA ID: 3623

CALCULATED PROPERTIES

• Acid pKa: 7.536964
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7273168
• LogD (pH = 7.4): 0.493505
• Log P: 0.7312851
• Molar Refractivity: 37.8167 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

• Boiling Point: 248-249 °C(lit.)
• Flash Point: 183.2 °F; 84 °C
• Density: 1.137 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.512(lit.)
• Organoleptic: caramel; fruity

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, 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: 96%
• Grade: FG; Halal; Kosher
• Empirical Formula (Hill Notation): C7H10O3

DETAILS

Sigma Aldrich - W362301

Packaging
Packaged in glass bottles