3-ethoxypropane-1,2-diol

• ChemBase ID: 145725
• Molecular Formular: C5H12O3
• Molecular Mass: 120.14698
• Monoisotopic Mass: 120.07864424
• SMILES: CCOCC(CO)O
• Canonical SMILES: CCOCC(CO)O
• InChI: InChI=1S/C5H12O3/c1-2-8-4-5(7)3-6/h5-7H,2-4H2,1H3
• InChIKey: LOSWWGJGSSQDKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxypropane-1,2-diol
• IUPAC Traditional name: 1,2-propanediol, 3-ethoxy-
• Synonyms: 3-Ethoxy-1,2-propanediol; 3-ethoxypropane-1,2-diol; 3-乙氧基-1,2-丙二醇

Database IDs

• CAS Number: 1874-62-0
• EC Number: 217-503-8
• MDL Number: MFCD00009989
• PubChem SID: 162239928; 24855753
• PubChem CID: 94215

CALCULATED PROPERTIES

• Acid pKa: 13.641549
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.83907956
• LogD (pH = 7.4): -0.8390798
• Log P: -0.83907956
• Molar Refractivity: 30.0159 cm^3
• Polarizability: 11.926351 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 222 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.063 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.441(lit.)
• Hydrophobicity(logP): -1.043

Safety Information

• RTECS: TY6400000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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: 95%; 98%
• Linear Formula: C2H5OCH2CH(OH)CH2OH

DETAILS

Sigma Aldrich - 260428

Packaging
1 g in glass bottle