prop-2-en-1-ol

• ChemBase ID: 125691
• Molecular Formular: C3H6O
• Molecular Mass: 58.07914
• Monoisotopic Mass: 58.04186481
• SMILES: C=CCO
• Canonical SMILES: OCC=C
• InChI: InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2
• InChIKey: XXROGKLTLUQVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-ol
• IUPAC Traditional name: allyl alcohol
• Synonyms: Allyl alcohol; 3-Hydroxy-1-propene; 2-Propen-1-ol; Allyl alcohol; 2-丙烯-1-醇; 烯丙醇

Database IDs

• CAS Number: 107-18-6
• EC Number: 203-470-7
• MDL Number: MFCD00002920
• Beilstein Number: 605307
• Merck Index: 14286
• PubChem SID: 24868750; 24854419; 24869598; 162220041
• PubChem CID: 7858
• CHEBI ID: 16605
• CHEMBL: 234926
• Chemspider ID: 13872989
• KEGG ID: C02001
• Wikipedia Title: Allyl_alcohol

CALCULATED PROPERTIES

• Acid pKa: 16.164537
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.21267276
• LogD (pH = 7.4): 0.21267276
• Log P: 0.21267276
• Molar Refractivity: 17.424 cm^3
• Polarizability: 6.632082 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Miscible in water; Water
• Melting Point: −129 °C; -129 °C(lit.); -129°C
• Boiling Point: 95-97°C; 96-98 °C(lit.); 97 °C
• Flash Point: 21 °C; 22 °C; 22°C(71°F); 71.6 °F; 72 °F
• Auto Ignition Point: 378 °C; 712 °F
• Density: 0.852; 0.854 g/ml; 0.854 g/mL at 25 °C(lit.)
• Refractive Index: 1.4130; n20/D 1.412(lit.); n20/D 1.413
• Vapor Pressure: 23.8 mmHg ( 25 °C)
• Vapor Density: 2 (vs air)

Safety Information

• RTECS: BA5075000
• European Hazard Symbols: Dangerous for the environment (N); Nature polluting (N); Toxic (T); Toxic (T)
• UN Number: 1098; UN1098
• German water hazard class: 2
• Hazard Class: 6.1
• Packing Group: 1; I
• Risk Statements: 10-23/24/25-36/37/38-50; R10, R23/24/25,; R36/37/38, R50
• Safety Statements: 1/2-36/37/39-38-45-61; 36/37/39-38-45-61; S1/2, S36/37/39,; S38, S45, S61
• TSCA Listed: 是
• EU Index: 603-015-00-6
• GHS Pictograms: GHS02; GHS06; GHS09
• GHS Signal Word: Danger
• NFPA704:
  

  3

  3

  0
• Explode Limits: 18 %; 2.5–18.0%
• GHS Hazard statements: H225-H301-H311-H315-H319-H331-H335-H400; H225-H301-H311-H331-H315-H319-H335-H400
• GHS Precautionary statements: P210-P261-P273-P280-P301 + P310-P305 + P351 + P338; P210-P301+P310-P303+P361+P353-P305+P351+P338-P361-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1098 6.1/PG 1

Product Information

• Purity: ≥98.0% (GC); ≥98.5%; ≥99%; ≥99.5% (GC); 98+%; 99%
• Grade: puriss.; purum
• Linear Formula: CH2=CHCH2OH

DETAILS

Sigma Aldrich - 459798

Packaging
170, 375, 750 lb in Kilo-Lab™
725 kg in dw ss tank
View returnable container options.
Application
Used to induce a mouse model of liver damage that has been used to study the mechanisms of hepatotoxicity and hepatic stem cell-mediated repair.

Sigma Aldrich - 453021

Packaging
1 L in Sure/Seal™
View returnable container options.
18 L in Kilo-Lab™
Application
Used to induce a mouse model of liver damage that has been used to study the mechanisms of hepatotoxicity and hepatic stem cell-mediated repair.

Sigma Aldrich - A28708

Packaging
18L packaged in Kilo-Lab™ metal cylinders. Cylinder-outlet valve or transfer line needed to dispense material. Cylinders require deposit
Application
Used to induce a mouse model of liver damage that has been used to study the mechanisms of hepatotoxicity and hepatic stem cell-mediated repair.

Sigma Aldrich - 240532

Packaging
100, 500 mL in Sure/Seal™
5 mL in glass bottle
Application
Used to induce a mouse model of liver damage that has been used to study the mechanisms of hepatotoxicity and hepatic stem cell-mediated repair.

Sigma Aldrich - 05788

Application
Used to induce a mouse model of liver damage that has been used to study the mechanisms of hepatotoxicity and hepatic stem cell-mediated repair.

Sigma Aldrich - 05790

Application
Used to induce a mouse model of liver damage that has been used to study the mechanisms of hepatotoxicity and hepatic stem cell-mediated repair.

REFERENCES

• Carboxylic acids can be protected as allyl esters, by reaction of allyl alcohol with an activated carboxyl group. They are readily cleaved in the presence of Pd catalysts: J. Org. Chem., 47, 587 (1982); Angew. Chem. Int. Ed., 23, 71 (1984); J. Chem. Soc., Chem. Commun., 1216 (1990).