1,5-dimethoxypentane

• ChemBase ID: 146198
• Molecular Formular: C7H16O2
• Molecular Mass: 132.20074
• Monoisotopic Mass: 132.11502975
• SMILES: COCCCCCOC
• Canonical SMILES: COCCCCCOC
• InChI: InChI=1S/C7H16O2/c1-8-6-4-3-5-7-9-2/h3-7H2,1-2H3
• InChIKey: NFCBHIFOKVDBCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethoxypentane
• IUPAC Traditional name: 1,5-dimethoxypentane
• Synonyms: 1,5-Dimethoxypentane; 1,5-二甲氧基戊烷

Database IDs

• CAS Number: 111-89-7
• MDL Number: MFCD03613608
• PubChem SID: 24878765; 162240397
• PubChem CID: 8145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.099465
• LogD (pH = 7.4): 1.099465
• Log P: 1.099465
• Molar Refractivity: 38.167 cm^3
• Polarizability: 15.006608 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 161 °C(lit.)
• Flash Point: 140 °F; 60 °C
• Density: 0.843 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.408(lit.)

Safety Information

• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 98%
• Linear Formula: CH3O(CH2)5OCH3

DETAILS

Sigma Aldrich - 544469

Packaging
25 g in glass bottle