3,4-dihydro-2H-pyran-2-ylmethanol

• ChemBase ID: 91115
• Molecular Formular: C6H10O2
• Molecular Mass: 114.1424
• Monoisotopic Mass: 114.06807956
• SMILES: O1C=CCCC1CO
• Canonical SMILES: OCC1CCC=CO1
• InChI: InChI=1S/C6H10O2/c7-5-6-3-1-2-4-8-6/h2,4,6-7H,1,3,5H2
• InChIKey: XMICBFRKICBBKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dihydro-2H-pyran-2-ylmethanol
• IUPAC Traditional name: 3,4-dihydro-2H-pyran-2-ylmethanol
• Synonyms: 3,4-Dihydro-2-(hydroxymethyl)-2H-pyran; 2-Hydroxymethyl-3,4-dihydro-2H-pyran; 3,4-Dihydro-2H-pyran-2-ylmethanol; 3,4-Dihydro-2H-pyran-2-methanol; 2-羟甲基-3,4-二氢吡喃; 3,4-二氢-2H-吡喃-2-基甲醇; 3,4-二氢-2H-吡喃-2-甲醇

Database IDs

• CAS Number: 3749-36-8
• EC Number: 223-150-0
• MDL Number: MFCD00051507
• Beilstein Number: 107275
• PubChem SID: 162077819; 24879571
• PubChem CID: 95559

CALCULATED PROPERTIES

• LogD (pH = 5.5): 0.35655966
• LogD (pH = 7.4): 0.35655963
• Log P: 0.35655966
• Molar Refractivity: 31.2101 cm^3
• Polarizability: 12.130255 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 14.65987
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Boiling Point: 92-93 °C/25 mmHg(lit.); 92-93°C/25mm
• Flash Point: 192.2 °F; 89 °C
• Density: 1.101 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.478(lit.); n20/D 1.479

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.5% (GC)
• Empirical Formula (Hill Notation): C6H10O2

DETAILS

Sigma Aldrich - 55665

Other Notes
Preparation of supported dihydropyran for mild immobilization and cleavage of alcohols1,1,2
Packaging
5, 25 mL in glass bottle