[1-(hydroxymethyl)cyclopropyl]methanol

• ChemBase ID: 64558
• Molecular Formular: C5H10O2
• Molecular Mass: 102.1317
• Monoisotopic Mass: 102.06807956
• SMILES: C1CC1(CO)CO
• Canonical SMILES: OCC1(CO)CC1
• InChI: InChI=1S/C5H10O2/c6-3-5(4-7)1-2-5/h6-7H,1-4H2
• InChIKey: YAINYZJQSQEGND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(hydroxymethyl)cyclopropyl]methanol
• IUPAC Traditional name: [1-(hydroxymethyl)cyclopropyl]methanol
• Synonyms: [1-(hydroxymethyl)cyclopropyl]methanol; 1,1-Cyclopropyldimethanol; [1-(Hydroxymethyl)cyclopropyl]methanol; 1,1-Bis(hydroxymethyl)cyclopropane 97%; Cyclopropanedimethanol; 1,1-Bis(hydroxymethyl)cyclopropane; 1,1-Bis(hydroxymethyl)cyclopropane; 环丙烷二甲醇; 1,1-双(羟甲基)环丙烷

Database IDs

• CAS Number: 39590-81-3
• MDL Number: MFCD00464207
• PubChem SID: 24878906; 162030297
• PubChem CID: 4101437

CALCULATED PROPERTIES

• Acid pKa: 14.739174
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.6407701
• LogD (pH = 7.4): -0.64077014
• Log P: -0.6407701
• Molar Refractivity: 26.3761 cm^3
• Polarizability: 10.47515 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 235-236 °C(lit.); 235-236°C
• Flash Point: >110°C; 110 °C; 230 °F
• Density: 1.065; 1.065 g/mL at 25 °C(lit.)
• Refractive Index: 1.47; n20/D 1.4700(lit.)
• Hydrophobicity(logP): -0.603

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 90%; 95%; 95+%; 96%
• Linear Formula: (HOCH2)2C3H4

DETAILS

Sigma Aldrich - 546569

Packaging
5 g in glass bottle