2-methylidenepropane-1,3-diol

• ChemBase ID: 64834
• Molecular Formular: C4H8O2
• Molecular Mass: 88.10512
• Monoisotopic Mass: 88.0524295
• SMILES: OCC(=C)CO
• Canonical SMILES: OCC(=C)CO
• InChI: InChI=1S/C4H8O2/c1-4(2-5)3-6/h5-6H,1-3H2
• InChIKey: JFFYKITVXPZLQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylidenepropane-1,3-diol
• IUPAC Traditional name: 2-methylidenepropane-1,3-diol
• Synonyms: 2-Methylene-1,3-propanediol; 2-Methylene-1,3-propanediol; 2-Methylidenepropane-1,3-diol; 1,3-Dihydroxy-2-methylenepropane; 1,3-Dihydroxy-2-methylidenepropane; 2-Methylenepropane-1,3-diol; 2-亚甲基-1,3-丙二醇

Database IDs

• CAS Number: 3513-81-3
• EC Number: 222-516-7
• MDL Number: MFCD00075162
• Beilstein Number: 1737653
• PubChem SID: 24885007; 24860646; 162030573
• PubChem CID: 77048

CALCULATED PROPERTIES

• Acid pKa: 14.808976
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.82473713
• LogD (pH = 7.4): -0.82473713
• Log P: -0.82473713
• Molar Refractivity: 23.4807 cm^3
• Polarizability: 9.1106615 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93-95 °C/2 mmHg(lit.); 93-95°C/2mm
• Flash Point: 110 °C; 110°C; 230 °F
• Density: 1.081; 1.081 g/mL at 25 °C(lit.)
• Refractive Index: 1.4730; n20/D 1.473; n20/D 1.473(lit.)

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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

Product Information

• Purity: ≥97.0% (GC); 96%; 97%
• Grade: purum
• Linear Formula: CH2=C(CH2OH)2

DETAILS

Sigma Aldrich - 339512

Packaging
5 g in glass bottle

Sigma Aldrich - 66891

Other Notes
Building block; the diacetate is employed for Pd-catalyzed bicycloannulation reactions1