3-methoxypropane-1,2-diol

• ChemBase ID: 87217
• Molecular Formular: C4H10O3
• Molecular Mass: 106.1204
• Monoisotopic Mass: 106.06299418
• SMILES: O(CC(CO)O)C
• Canonical SMILES: COCC(CO)O
• InChI: InChI=1S/C4H10O3/c1-7-3-4(6)2-5/h4-6H,2-3H2,1H3
• InChIKey: PSJBSUHYCGQTHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxypropane-1,2-diol
• IUPAC Traditional name: 1,2-propanediol, 3-methoxy-
• Synonyms: 3-Methoxy-1,2-propanediol 98%; (±)-3-Methoxy-1,2-propanediol; 1-O-Methyl-rac-glycerol; 3-Methoxy-1,2-propanediol; 3-甲氧基-1,2-丙烷二醇; 3-甲氧基-1,2-丙二醇

Database IDs

• CAS Number: 623-39-2; 36887-04-4
• EC Number: 210-791-6
• MDL Number: MFCD00004719
• Beilstein Number: 1733242
• PubChem SID: 162074333; 24855738
• PubChem CID: 92822

CALCULATED PROPERTIES

• Acid pKa: 13.642176
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1958876
• LogD (pH = 7.4): -1.1958878
• Log P: -1.1958876
• Molar Refractivity: 25.2673 cm^3
• Polarizability: 10.107258 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 218-220°C; 220 °C(lit.)
• Flash Point: >110°C(230°F); >113 °C; >235.4 °F
• Density: 1.114 g/mL at 25 °C(lit.); 1.117
• Refractive Index: 1.4440; n20/D 1.444(lit.)

Safety Information

• Storage Warning: Hygroscopic
• RTECS: TY8170000
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%
• Linear Formula: CH3OCH2CH(OH)CH2OH

DETAILS

Sigma Aldrich - 260401

Packaging
1, 5 g in glass bottle