but-3-en-2-ol

• ChemBase ID: 10765
• Molecular Formular: C4H8O
• Molecular Mass: 72.10572
• Monoisotopic Mass: 72.05751488
• SMILES: C=CC(C)O
• Canonical SMILES: CC(C=C)O
• InChI: InChI=1S/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3
• InChIKey: MKUWVMRNQOOSAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-en-2-ol
• IUPAC Traditional name: 3-buten-2-ol
• Synonyms: Methyl vinyl carbinol; 3-Buten-2-ol; 3-Buten-2-ol; 1-Buten-3-ol; 甲基乙烯基甲醇; 3-丁烯-2-醇

Database IDs

• CAS Number: 598-32-3
• EC Number: 209-929-8
• MDL Number: MFCD00004543
• Beilstein Number: 1719579; 1361410
• PubChem SID: 24892084; 160974072
• PubChem CID: 11716

CALCULATED PROPERTIES

• Acid pKa: 16.993166
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.6292478
• LogD (pH = 7.4): 0.6292478
• Log P: 0.6292478
• Molar Refractivity: 21.8428 cm^3
• Polarizability: 8.475043 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-100°C
• Boiling Point: 96-97 °C(lit.); 96-98°C; 96-98°C
• Flash Point: 16 °C; 20°C(68°F); 60.8 °F
• Density: 0.832 g/mL at 25 °C(lit.); 0.838
• Refractive Index: 1.4140; n20/D 1.415(lit.)

Safety Information

• Storage Warning: TOXIC, FLAMMABLE
• RTECS: EM9275000; EM9275050; T
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); Harmful (Xn)
• UN Number: 1987; UN1986
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2; II
• Risk Statements: 11-20-36/37/38; 11-24/25-41-51/53
• Safety Statements: 16-26-36; 20-26-27-36/37/39-45-57
• TSCA Listed: false; 是
• GHS Pictograms: GHS02; GHS05; GHS06; GHS07; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H300-H310-H318-H411-H401; H225-H315-H319-H332-H335
• GHS Precautionary statements: P210-P261-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 1987 3/PG 2

Product Information

• Purity: 97%
• Linear Formula: CH2=CHCH(OH)CH3

DETAILS

Sigma Aldrich - B86400

Packaging
5, 25 g in glass bottle