3-(3-methoxypropoxy)propan-1-ol

• ChemBase ID: 158179
• Molecular Formular: C7H16O3
• Molecular Mass: 148.20014
• Monoisotopic Mass: 148.10994437
• SMILES: COCCCOCCCO
• Canonical SMILES: COCCCOCCCO
• InChI: InChI=1S/C7H16O3/c1-9-5-3-7-10-6-2-4-8/h8H,2-7H2,1H3
• InChIKey: QCAHUFWKIQLBNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxypropoxy)propan-1-ol
• IUPAC Traditional name: 3-(3-methoxypropoxy)propan-1-ol
• Synonyms: Dipropylene glycol monomethyl ether; 二丙二醇单甲醚

Database IDs

• CAS Number: 34590-94-8
• EC Number: 252-104-2
• MDL Number: MFCD00059604
• Beilstein Number: 1919543
• PubChem SID: 24867247; 162252315
• PubChem CID: 66984

CALCULATED PROPERTIES

• Acid pKa: 15.89971
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4926086
• LogD (pH = 7.4): -0.4926086
• Log P: -0.4926086
• Molar Refractivity: 40.0791 cm^3
• Polarizability: 15.65072 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 90-91 °C/12 mmHg(lit.)
• Flash Point: 165.2 °F; 74 °C
• Density: 0.954 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.422

Safety Information

• RTECS: JM1575000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: ≥95.0% (GC)
• Grade: purum
• Linear Formula: CH3OC3H6OC3H6OH