tridecan-1-ol

• ChemBase ID: 104737
• Molecular Formular: C13H28O
• Molecular Mass: 200.36082
• Monoisotopic Mass: 200.21401552
• SMILES: CCCCCCCCCCCCCO
• Canonical SMILES: CCCCCCCCCCCCCO
• InChI: InChI=1S/C13H28O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h14H,2-13H2,1H3
• InChIKey: XFRVVPUIAFSTFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tridecan-1-ol
• IUPAC Traditional name: tridecanol
• Synonyms: TRIDECYL ALCOHOL, MIX PRIM ALCOHOLS; 1-TRIDECANOL; Tridecyl alcohol; 1-Tridecanol; 十三烷醇; 1-十三醇

Database IDs

• CAS Number: 112-70-9
• EC Number: 203-998-8
• MDL Number: MFCD00004756
• Beilstein Number: 1739991
• PubChem SID: 24900312; 24889492; 162091849; 24889491
• PubChem CID: 8207

CALCULATED PROPERTIES

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.80644
• LogD (pH = 7.4): 4.80644
• Log P: 4.80644
• Molar Refractivity: 63.5439 cm^3
• Polarizability: 25.321913 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: chloroform: soluble0.1 g/mL, clear
• Melting Point: 29-34 °C; 29-34 °C(lit.); 31-34 °C
• Boiling Point: 155-156 °C/15 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 0.822 g/mL at 25 °C(lit.)
• Vapor Density: 6.9 (vs air)

Safety Information

• RTECS: YD4200000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: ≥90% (GC); ≥98.0% (GC); 97%; 98%
• Grade: purum; technical
• Linear Formula: CH3(CH2)12OH

DETAILS

MP Biomedicals - 02156998

Purity: 98%
Crystalline

MP Biomedicals - 05219020

MP Biomedicals Rare Chemical collection

Sigma Aldrich - T57630

Packaging
10, 50 g in glass bottle