1,1,1-trimethoxypentane

• ChemBase ID: 146138
• Molecular Formular: C8H18O3
• Molecular Mass: 162.22672
• Monoisotopic Mass: 162.12559444
• SMILES: CCCCC(OC)(OC)OC
• Canonical SMILES: CCCCC(OC)(OC)OC
• InChI: InChI=1S/C8H18O3/c1-5-6-7-8(9-2,10-3)11-4/h5-7H2,1-4H3
• InChIKey: XUXVVQKJULMMKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trimethoxypentane
• IUPAC Traditional name: 1,1,1-trimethoxypentane
• Synonyms: 1,1,1-Trimethoxypentane; Trimethyl orthovalerate; Orthovaleric acid trimethyl ester; 1,1,1-三甲氧基戊烷; 原戊酸三甲酯

Database IDs

• CAS Number: 13820-09-2
• EC Number: 237-496-5
• MDL Number: MFCD00008481
• Beilstein Number: 1739200
• Merck Index: 149717
• PubChem SID: 162240337; 24886854; 24855389
• PubChem CID: 83755

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4149315
• LogD (pH = 7.4): 2.4149315
• Log P: 2.4149315
• Molar Refractivity: 44.066 cm^3
• Polarizability: 17.554483 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 164-166 °C(lit.); 164-166°C
• Flash Point: 107.6 °F; 41°C(105°F); 42 °C
• Density: 0.941; 0.941 g/mL at 25 °C(lit.)
• Refractive Index: 1.4100; n20/D 1.410; n20/D 1.410(lit.)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• UN Number: 3272; UN1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 10-36/37/38; 10-36/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319; H226-H315-H319-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3272 3/PG 3

Product Information

• Purity: ≥97.0% (GC); 97%; 98%
• Grade: purum
• Linear Formula: CH3CH2CH2CH2C(OCH3)3

DETAILS

Sigma Aldrich - 254517

Packaging
5 g in glass bottle