oxolane-2-carboxylic acid

• ChemBase ID: 74453
• Molecular Formular: C5H8O3
• Molecular Mass: 116.11522
• Monoisotopic Mass: 116.04734412
• SMILES: O1CCCC1C(=O)O
• Canonical SMILES: OC(=O)C1CCCO1
• InChI: InChI=1S/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7)
• InChIKey: UJJLJRQIPMGXEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxolane-2-carboxylic acid
• IUPAC Traditional name: (2S)-oxolane-2-carboxylic acid
• Synonyms: Tetrahydrofuran-2-carboxylic acid; Tetrahydro-2-furoic acid; Oxolane-2-carboxylic acid; 2-Carboxytetrahydrofuran; Tetrahydrofuran-2-carboxylic acid; (+/-)-Tetrahydrofuran-2-carboxylic acid; (±)-Tetrahydro-2-furoic acid; 2-四氢呋喃甲酸; 2-四氢糠酸; (+/-)-四氢呋喃-2-羧酸

Database IDs

• CAS Number: 16874-33-2
• MDL Number: MFCD00022473
• Beilstein Number: 109671
• PubChem SID: 162039372; 24888893; 24860955
• PubChem CID: 86079

CALCULATED PROPERTIES

• Acid pKa: 3.8262095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4565991
• LogD (pH = 7.4): -3.029863
• Log P: 0.2202865
• Molar Refractivity: 26.3834 cm^3
• Polarizability: 10.524128 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128-129 °C/13 mmHg(lit.); 237-243 °C(lit.); 237-244°C; 244°C
• Flash Point: 113 °C; 113°C; 139°C(282°F); 235.4 °F
• Density: 1.209; 1.209 g/mL at 25 °C(lit.); 1.213
• Refractive Index: 1.4600; n20/D 1.46(lit.); n20/D 1.461

Safety Information

• Storage Warning: Corrosive/Harmful
• European Hazard Symbols: Corrosive (C)
• UN Number: 3265; UN3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3; III
• Risk Statements: 22-34; 34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H314; H314-H318
• GHS Precautionary statements: P280-P305 + P351 + P338-P310; P280-P305+P351+P338-P309-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

Product Information

• Purity: 97%; 97+%
• Grade: purum
• Contains: 250 ppm BHT as inhibitor
• Empirical Formula (Hill Notation): C5H8O3

DETAILS

Sigma Aldrich - 341517

Packaging
5, 25 g in glass bottle