ethyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate

• ChemBase ID: 149767
• Molecular Formular: C10H14O3S
• Molecular Mass: 214.28136
• Monoisotopic Mass: 214.06636531
• SMILES: CCOC(=O)CCSCc1ccco1
• Canonical SMILES: CCOC(=O)CCSCc1ccco1
• InChI: InChI=1S/C10H14O3S/c1-2-12-10(11)5-7-14-8-9-4-3-6-13-9/h3-4,6H,2,5,7-8H2,1H3
• InChIKey: ZKCVVCLCYIXCOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate
• IUPAC Traditional name: ethyl 3-[(furan-2-ylmethyl)sulfanyl]propanoate
• Synonyms: Ethyl 3-(furfurylmercapto)propionate; 3-(Furfurylthio)propionic acid ethyl ester; Ethyl 3-(furfurylthio)propionate; 3-糠硫基丙酸乙酯

Database IDs

• CAS Number: 94278-27-0
• EC Number: 304-716-7
• MDL Number: MFCD00051819
• Beilstein Number: 4311671
• PubChem SID: 162243929; 24901530
• PubChem CID: 556940
• FEMA ID: 3674
• Flavis Number: 13.093

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8625339
• LogD (pH = 7.4): 1.8625339
• Log P: 1.8625339
• Molar Refractivity: 56.4493 cm^3
• Polarizability: 22.088533 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 120-122°C/0.5mm
• Flash Point: >113 °C; >235.4 °F; 99°C(210°F)
• Density: 1.125 g/mL at 25 °C(lit.); 1.130
• Refractive Index: 1.5060; n20/D 1.506(lit.)
• Organoleptic: coffee; meaty; animal

Safety Information

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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98%; 97%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C10H14O3S

DETAILS

Sigma Aldrich - W367400

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
25 g in poly bottle