4-hydroxybutyl prop-2-enoate

• ChemBase ID: 149910
• Molecular Formular: C7H12O3
• Molecular Mass: 144.16838
• Monoisotopic Mass: 144.07864424
• SMILES: C=CC(=O)OCCCCO
• Canonical SMILES: OCCCCOC(=O)C=C
• InChI: InChI=1S/C7H12O3/c1-2-7(9)10-6-4-3-5-8/h2,8H,1,3-6H2
• InChIKey: NDWUBGAGUCISDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybutyl prop-2-enoate
• IUPAC Traditional name: 4-hydroxybutyl prop-2-enoate
• Synonyms: 4-Hydroxybutyl acrylate; Acrylic acid 4-hydroxybutyl ester; 4-羟基丁基丙烯酸酯

Database IDs

• CAS Number: 2478-10-6
• EC Number: 219-606-3
• MDL Number: MFCD00010261
• Beilstein Number: 1756545
• PubChem SID: 162244072; 24856656
• PubChem CID: 75588

CALCULATED PROPERTIES

• Acid pKa: 15.970717
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7993951
• LogD (pH = 7.4): 0.7993951
• Log P: 0.7993951
• Molar Refractivity: 37.8628 cm^3
• Polarizability: 14.792628 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -112°C
• Boiling Point: 95 °C/0.1 mmHg(lit.); ca 230°C
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.041; 1.041 g/mL at 25 °C(lit.)
• Refractive Index: 1.4520; n20/D 1.452(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: UN3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 36/37/38-51/53
• Safety Statements: 26-37/39-38; 26-37-57
• TSCA Listed: 是
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319-H335-H411-H401
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 90%; 95%, stab. with ca 500ppm 4-methoxyphenol
• Contains: 300 ppm hydroquinone as inhibitor; 50 ppm monomethyl ether hydroquinone as inhibitor
• Linear Formula: H2C=CHCO2(CH2)4OH

DETAILS

Sigma Aldrich - 275573

Packaging
25 g in glass bottle