undecan-2-ol

• ChemBase ID: 110725
• Molecular Formular: C11H24O
• Molecular Mass: 172.30766
• Monoisotopic Mass: 172.18271539
• SMILES: CCCCCCCCCC(C)O
• Canonical SMILES: CCCCCCCCCC(O)C
• InChI: InChI=1S/C11H24O/c1-3-4-5-6-7-8-9-10-11(2)12/h11-12H,3-10H2,1-2H3
• InChIKey: XMUJIPOFTAHSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: undecan-2-ol
• IUPAC Traditional name: 2-undecanol
• Synonyms: METHYLNONYLCARBINOL; Methyl nonyl carbinol; 2-Undecanol; Methyl n-nonyl carbinol; 甲基壬基甲醇; 2-十一醇

Database IDs

• CAS Number: 1653-30-1
• EC Number: 216-722-6
• MDL Number: MFCD00021958
• Beilstein Number: 1719795
• PubChem SID: 24889764; 162088965
• PubChem CID: 15448
• FEMA ID: 3246
• Flavis Number: 2.086

CALCULATED PROPERTIES

• Acid pKa: 17.683062
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.889309
• LogD (pH = 7.4): 3.889309
• Log P: 3.889309
• Molar Refractivity: 54.1597 cm^3
• Polarizability: 21.629404 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 1-3°C; 2-3 °C
• Boiling Point: 130-131 °C/28 mmHg(lit.); 228-229°C; 229-231 °C(lit.)
• Flash Point: 107°C(225°F); 206.6 °F; 97 °C
• Density: 0.828; 0.828 g/mL at 25 °C(lit.)
• Refractive Index: 1.4370; n20/D 1.437; n20/D 1.437(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 36/37/38-51/53
• Safety Statements: 26-36-61
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335-H411
• GHS Precautionary statements: P261-P273-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: ≥98.0% (GC); 97%; 98+%
• Linear Formula: CH3(CH2)8CH(OH)CH3

DETAILS

MP Biomedicals - 05216078

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W324604

Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

Sigma Aldrich - 94070

Packaging
100 mL in glass bottle