dodecan-1-ol

• ChemBase ID: 4549
• Molecular Formular: C12H26O
• Molecular Mass: 186.33424
• Monoisotopic Mass: 186.19836545
• SMILES: OCCCCCCCCCCCC
• Canonical SMILES: CCCCCCCCCCCCO
• InChI: InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3
• InChIKey: LQZZUXJYWNFBMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dodecan-1-ol
• IUPAC Traditional name: dodecanol; 1-dodecanol
• Synonyms: 1-DODECANOL; Dodecyl alcohol; 1-Dodecanol; LAURYL ALCOHOL; Dodecanol; Dodecanol; Alcohol C12; Lauryl alcohol; dodecan-1-ol; LAURYL ALCOHOL; n-DODECYL ALCOHOL; 1-Dodecanol; 1-十二烷醇; 十二碳醇; 十二醇; 月桂醇; 月桂醇; 1-十二烷醇

Database IDs

• CAS Number: 112-53-8
• EC Number: 203-982-0
• MDL Number: MFCD00004753
• Beilstein Number: 1738860
• Merck Index: 143405
• PubChem SID: 99443365; 24868078; 24901209; 24867633; 24847741; 24867635; 160967981
• PubChem CID: 8193
• CHEBI ID: 28878
• CHEMBL: 24722
• Chemspider ID: 7901
• DrugBank ID: DB06894
• FEMA ID: 2617
• KEGG ID: C02277
• Unique Ingredient Identifier: 178A96NLP2
• Wikipedia Title: Dodecanol
• Council of Europe Number: 56
• Flavis Number: 2.008

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.843943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.3618712
• LogD (pH = 7.4): 4.3618712
• Log P: 4.3618712
• Molar Refractivity: 58.9429 cm^3
• Polarizability: 23.4756 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 5.36
• LOG S: -4.86
• Solubility (Water): 2.60e-03 g/l

PROPERTIES

Physical Property

• Solubility: Insol in water; Soluble in ethanol and diethyl ether
• Apperance: APHA: ≤10; Colorless solid
• Melting Point: 22-26 °C(lit.); 23.7 - 23.9 °C; 23.7°C; 24 - 27°C; 24°C; 24-27°C
• Boiling Point: 255 - 265 °C at 1013 hPa; 255-265°C; 258-260°C; 259°C; 260-262 °C; 260-262 °C(lit.)
• Flash Point: 121 °C; 127 °C; 127°C(260°F); 249.8 °F; ca. 140 °C (open cup)
• Auto Ignition Point: 500 °F
• Density: .8309 g/cm^3 at 24 °C; 0.830; 0.8309; 0.8309 g/ml; 0.833 g/mL at 25 °C(lit.)
• Refractive Index: 1.4430; n20/D 1.442(lit.)
• Vapor Pressure: .00022 hPa at 20 °C; 0.1 mmHg ( 20 °C)
• Vapor Density: 7.4 (vs air)
• Hydrophobicity(logP): 5.055
• Transition Temperature: solidification point 22-24 °C
• Organoleptic: coconut; honey; waxy; earthy; soapy; fatty

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: JR5775000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3077; UN3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 36/37/38-50/53; 36/38-50/53
• Safety Statements: 26-37-57; 26-60-61; R R36
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• Explode Limits: 4 %
• GHS Hazard statements: H315-H319-H335-H410; H400-H410-H315-H319
• GHS Precautionary statements: P261-P273-P305 + P351 + P338-P501; P280-P305+P351+P338-P302+P352-P321-P362-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Regulation Compliance: EU Regulation 1334/2008 & 178/2002; FDA 21 CFR (172.515)

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ~99%; ≥95.0% (GC); ≥97.0%; ≥98%; ≥98.0%; ≥98.0% (GC); ≥98.5% (GC); 95%; 98%
• Grade: ACS reagent; FG; Halal; Kosher; NI; puriss.; purum; reagent grade; SAJ special grade; Selectophore™
• Impurities: ≤0.05% water
• Linear Formula: CH3(CH2)11OH

DETAILS

MP Biomedicals - 02102143

Purity: ~99%

DrugBank - DB06894

Drug information: experimental

Sigma Aldrich - 443816

Packaging
1, 2 kg in glass bottle
500 g in glass bottle

Sigma Aldrich - W261718

Packaging
1 kg in glass bottle
1 sample in glass bottle
4, 8, 20 kg in poly drum

Sigma Aldrich - 44095

General description
Visit our Sensor Applications portal to learn more.
Legal Information
Selectophore is a trademark of Sigma-Aldrich GmbH

Sigma Aldrich - 126799

Packaging
100, 500 g in poly bottle
3 kg in poly bottle