Crotonic Acid - Materials / Alfa Chemistry

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Crotonic Acid

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Catalog Number

ACMA00017330

Product Name

Crotonic Acid

Category

Polymers

Description

Crotonic acid appears as a white crystalline solid. Shipped as either a solid or liquid. Soluble in water and less dense than water. Corrosive to metals and tissue.;DryPowder;Solid;Solid;WHITE-TO-YELLOW CRYSTALS WITH PUNGENT ODOUR.;Off-white powder; Harsh, pungent, acrylic odour

IUPAC Name

(E)-but-2-enoic acid

Molecular Weight

86.09g/mol

Molecular Formula

C4H6O2;CH3-CH=CH-COOH;C4H6O2;C4H6O2

Canonical SMILES

CC=CC(=O)O

InChI

InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)/b3-2+

InChI Key

LDHQCZJRKDOVOX-NSCUHMNNSA-N

Boiling Point

185 °C;189 °C

Melting Point

72 °C;Mp 71.4 °;72 °C;72°C;72 °C

Flash Point

190 °F (NFPA, 2010);190 °F (OPEN CUP);88 °C o.c.

Density

Density = 1.018 at 15 °C/4 °C;Relative density (water = 1): 1.02

Solubility

86 mg/mL at 25 °C;94 mg/mL at 25 °C;VERY SOL IN WATER; SOL IN ETHER, ACETONE & IN HOT PETROLEUM ETHER;IN ETHANOL @ 25 °C: 52.5% WT/WT; ACETONE @ 25 °C: 53.0% W/W; IN TOLUENE @ 25 °C: 37.5% WT/WT;Water solubility: 8.6X10+4 mg/l at 25 °C;555 g/l in water at 20 °C;Solubility in water at 20 °C: soluble;Slightly soluble in water;Soluble (in ethanol)

Color/Form

MONOCLINIC NEEDLES OR PRISMS (FROM WATER OR PETROLEUM ETHER);COLORLESS NEEDLE-LIKE CRYSTALS;WHITE CRYSTALLINE SOLID

Complexity

73.6

Covalently-Bonded Unit Count

EC Number

203-533-9;223-077-4

Exact Mass

86.036779g/mol

Formal Charge

Heat of Vaporization

13,252.2 gcal/gmole

Heavy Atom Count

ICSC Number

0423

Log P

0.72;Log Kow = 0.72 /isomer not specified/;0.72;0.72

MeSH Entry Terms

3-methylacrylic acid;crotonic acid;trans-2-butenoic acid

Monoisotopic Mass

86.036779g/mol

NSC Number

8751

Other Experimental

EXISTS IN CIS & TRANS ISOMERIC FORMS, LATTER BEING STABLE ISOMER USED COMMERCIALLY; CIS FORM MELTS @ 15 °C & IS SOMETIMES CALLED ISOCROTONIC ACID;Heat of fusion: 25.32 cal/g;CAN REACT WITH OXIDIZING MATERIALS;MASS: 135 (Atlas of Mass Spectral Data, John Wiley & Sons, New York) /2-Butenoic acid (cis)/;Density = 0.9604 g/ cu cm at 77 °C /TRANS ISOMER/;Density = 1.0267 g/ cu cm at 20 °C /CIS ISOMER/;Boiling point = 169 °C /CIS ISOMER/;Enthalpy of fusion = 12.57 kJ/mol /CIS ISOMER/;Enthalpy of fusion = 9.12 kJ/mol /TRANS ISOMER/;Liquid at room temperature and is miscible with water at 25 °C /CIS ISOMER/;Solubility in water (g/l): at 0 °C: 41.5; at 10 °C: 54.6; at 20 °C: 76.1; at 25 °C: 94; at 30 °C: 122; at 40 °C: 656. /TRANS ISOMER/;Solubility at 25 °C in ethanol: 52.5% w/w; acetone: 53.0% w/w; toluene: 37.5% w/w. /TRANS ISOMER/;Index of Refraction = 1.4249 at 77 °C/D /TRANS ISOMER/;Index of Refraction = 1.4483 at 14 °C/D /CIS ISOMER/;Monoclinic needles, prisms from water or ligroin /TRANS ISOMER/;BOILING POINT: 185 °C @ 760 MM HG; 128 °C @ 100 MM HG; 165.5 °C @ 400 MM HG; 146 °C @ 200 MM HG; 116.7 °C @ 60 MM HG; 80 °C @ 10 MM HG; 93 °C @ 20 MM HG; 107.8 °C @ 40 MM HG /TRANS ISOMER/;VAPOR PRESSURE = 0.19 MM HG @ 20 °C

Refractive Index

n20D 1.4457;MAX ABSORPTION (ALC): 205 NM (LOG E= 4.20); INDEX OF REFRACTION: 1.4249 @ 77 °C/D; SADTLER REF NUMBER: 749 (IR, PRISM); 8091 (IR, GRATING); 247 (UV); 61 (NMR, VARIAN)

Rotatable Bond Count

RTECS Number

GQ2800000

UNII

YW5WZZ4O5Q

UN Number

2823;2823;2823;2823

Vapor Density

2.97 (air= 1);Relative vapor density (air = 1): 2.97

Vapor Pressure

24 Pa at 20 °C;Vapor pressure, Pa at 20 °C: 24

XLogP3