oxolan-2-ylmethyl propanoate

• ChemBase ID: 141084
• Molecular Formular: C8H14O3
• Molecular Mass: 158.19496
• Monoisotopic Mass: 158.09429431
• SMILES: CCC(=O)OCC1CCCO1
• Canonical SMILES: CCC(=O)OCC1CCCO1
• InChI: InChI=1S/C8H14O3/c1-2-8(9)11-6-7-4-3-5-10-7/h7H,2-6H2,1H3
• InChIKey: FMKCDSXOYLTWBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolan-2-ylmethyl propanoate
• IUPAC Traditional name: oxolan-2-ylmethyl propanoate
• Synonyms: (+/-)-Tetrahydrofurfuryl propionate; N-Propionic acid tetrahydrofurfuryl ester; DL-Tetrahydrofurfuryl propionate; (Tetrahydrofuran-2-yl)methyl propionate; N-四氢糠醇丙酸酯; DL-丙酸四氢糠酯; (+/-)-丙酸四氢糠酯

Database IDs

• CAS Number: 637-65-0
• EC Number: 211-297-3
• MDL Number: MFCD00047080
• PubChem SID: 24901455; 162235319
• PubChem CID: 61183
• FEMA ID: 3058
• Flavis Number: 13.049

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0416732
• LogD (pH = 7.4): 1.0416732
• Log P: 1.0416732
• Molar Refractivity: 40.2944 cm^3
• Polarizability: 16.226404 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 207 °C(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 1.04 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.438(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥96%; 95+%
• Grade: Halal; Kosher
• Empirical Formula (Hill Notation): C8H14O3

DETAILS

Sigma Aldrich - W305805

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum