(2E)-but-2-en-1-ol

• ChemBase ID: 78383
• Molecular Formular: C4H8O
• Molecular Mass: 72.10572
• Monoisotopic Mass: 72.05751488
• SMILES: OC/C=C/C
• Canonical SMILES: C/C=C/CO
• InChI: InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3
• InChIKey: WCASXYBKJHWFMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-but-2-en-1-ol; but-2-en-1-ol
• IUPAC Traditional name: crotyl alcohol; 2-butenol; 2-buten-1-ol
• Synonyms: 2-Buten-1-ol, cis + trans (ca 1:19); 2-Buten-1-ol; Crotyl alcohol, mixture of cis and trans; Crotonyl alcohol; Crotonol; Crotyl alcohol; 2-BUTEN-1-OL; Crotyl alcohol; 1-Hydroxybut-2-ene; But-2-en-1-ol; 2-丁烯-1-醇, 顺式+反式 (ca 1:19); 2-丁烯-1-醇; 巴豆醇，顺式和反式混合物

Database IDs

• CAS Number: 6117-91-5
• EC Number: 228-086-7
• MDL Number: MFCD00002923
• Beilstein Number: 1719374; 1361395
• Merck Index: 142601
• PubChem SID: 24893079; 24856958; 162043152
• PubChem CID: 637922
• CHEMBL: 118459
• Chemspider ID: 13871721
• Wikipedia Title: Crotyl_alcohol

CALCULATED PROPERTIES

• Acid pKa: 16.21777
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.5993078
• LogD (pH = 7.4): 0.5993078
• Log P: 0.5993078
• Molar Refractivity: 23.0975 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: <25 °C
• Boiling Point: 121.2 °C; 121-122 °C(lit.); 121-122°C; 121-122°C
• Flash Point: 34 °C; 34°C; 37°C(98°F); 93.2 °F
• Density: 0.845; 0.845 g/mL at 25 °C(lit.); 0.8454 g/cm^3; 0.848
• Refractive Index: 1.4280; n20/D 1.427; n20/D 1.427(lit.)

Safety Information

• Storage Warning: Flammable/Harmful/Lachrymatory
• RTECS: EM9275000
• European Hazard Symbols: X; Harmful (Xn)
• UN Number: 1987; UN1987
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; II
• Risk Statements: 10-21/22; R:22-27
• Safety Statements: 36/37; 7-33-36/37-60; S:36/37/39
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302 + H312; H226-H302-H312
• GHS Precautionary statements: P210-P241-P303+P361+P353-P302+P352-P403+P235-P501A; P280
• 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 3

Product Information

• Purity: ≥97.0% (GC); 96%
• Grade: purum
• Description: cis-trans isomer
• Impurities: ~1% water; ~2% butanol
• Linear Formula: CH3CH=CHCH2OH
• Classification: Genuine Natural Compounds

DETAILS

MP Biomedicals - 05206226

MP Biomedicals Rare Chemical collection

Apollo Scientific Ltd - OR18372

Predominantly trans

InterBioScreen - BB_NC-2275

Trans/Cis

Sigma Aldrich - C86006

Packaging
25, 100 mL in glass bottle