(oxan-2-yl)methanol

• ChemBase ID: 89941
• Molecular Formular: C6H12O2
• Molecular Mass: 116.15828
• Monoisotopic Mass: 116.08372962
• SMILES: O1CCCCC1CO
• Canonical SMILES: OCC1CCCCO1
• InChI: InChI=1S/C6H12O2/c7-5-6-3-1-2-4-8-6/h6-7H,1-5H2
• InChIKey: ROTONRWJLXYJBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (oxan-2-yl)methanol; oxan-2-ylmethanol
• IUPAC Traditional name: tetrahydropyran-2-methanol
• Synonyms: Tetrahydropyran-2-methanol; 2-(Hydroxymethyl)tetrahydropyran; 2-(Hydroxymethyl)tetrahydropyran; 2-Tetrahydropyranyl methanol; Tetrahydropyran-2-methanol; 2-(Hydroxymethyl)tetrahydropyran; oxan-2-ylmethanol; Tetrahydro-2H-(pyran-2-yl)methanol; 2-(Hydroxymethyl)tetrahydro-2H-pyran 98%; TETRAHYDROPYRAN-2-METHANOL; 2-(羟基甲基)四氢吡喃; 2-(羟基甲基)四氢吡喃; 2-四氢吡喃基甲醇; 四氢吡喃-2-甲醇

Database IDs

• CAS Number: 100-72-1
• EC Number: 202-882-4
• MDL Number: MFCD00006624
• Beilstein Number: 102998
• PubChem SID: 162076796; 24899968
• PubChem CID: 7524

CALCULATED PROPERTIES

• Acid pKa: 14.67749
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.34458062
• LogD (pH = 7.4): 0.3445806
• Log P: 0.34458062
• Molar Refractivity: 31.117 cm^3
• Polarizability: 12.376324 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-70°C; 58 - 60°C
• Boiling Point: 186-189°C; 186-189°C; 187 °C(lit.)
• Flash Point: >76°C; 168.8 °F; 76 °C; 93°C(199°F)
• Density: 1.027; 1.027 g/mL at 25 °C(lit.)
• Refractive Index: 1.4580; n20/D 1.458(lit.)
• Vapor Pressure: 0.4 mmHg ( 20 °C)
• Vapor Density: 4.02 (vs air)
• Hydrophobicity(logP): 0.267

Safety Information

• Storage Warning: Irritant
• RTECS: UQ0175000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; 36/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 94%; 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C6H12O2

DETAILS

MP Biomedicals - 05215813

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T14605

Packaging
5 g in glass bottle