2-[3-(2-hydroxyethoxy)propoxy]ethan-1-ol

• ChemBase ID: 139901
• Molecular Formular: C7H16O4
• Molecular Mass: 164.19954
• Monoisotopic Mass: 164.10485899
• SMILES: C(COCCO)COCCO
• Canonical SMILES: OCCOCCCOCCO
• InChI: InChI=1S/C7H16O4/c8-2-6-10-4-1-5-11-7-3-9/h8-9H,1-7H2
• InChIKey: KXSKAZFMTGADIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-hydroxyethoxy)propoxy]ethan-1-ol
• IUPAC Traditional name: 2-[3-(2-hydroxyethoxy)propoxy]ethanol
• Synonyms: 1,9-Dihydroxy-3,7-dioxanonane; 2,2′-(Trimethylenedioxy)diethanol; 3,7-Dioxa-1,9-nonanediol; 1,9-二羟基-3,7-二氧杂壬烷; 2,2′-(三亚甲基二氧基)二乙醇; 3,7-二氧杂-1,9-壬二醇

Database IDs

• CAS Number: 67439-82-1
• MDL Number: MFCD02685592
• PubChem SID: 162234148; 24885122
• PubChem CID: 9920467

CALCULATED PROPERTIES

• Acid pKa: 14.820288
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2426704
• LogD (pH = 7.4): -1.2426704
• Log P: -1.2426704
• Molar Refractivity: 41.506 cm^3
• Polarizability: 16.31921 Å^3
• Polar Surface Area: 58.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.091 g/mL at 20 °C
• Refractive Index: n20/D 1.456

Safety Information

• German water hazard class: 3
• Risk Statements: 52/53
• Safety Statements: 61
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves

Product Information

• Purity: ≥98.0% (GC)
• Empirical Formula (Hill Notation): C7H16O4

DETAILS

Sigma Aldrich - 672602

Packaging
1 g in glass bottle
250 mg in glass bottle