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3330-25-4

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Basic Information
CAS No.: 3330-25-4
Name: (E)-4-chloro-2-methyl-but-2-enal
Molecular Structure:
Molecular Structure of 3330-25-4 ((E)-4-chloro-2-methyl-but-2-enal)
Formula: C5H7ClO
Molecular Weight: 118.563
Synonyms: Crotonaldehyde,4-chloro-2-methyl- (7CI,8CI);2-Methyl-4-chloro-2-butenal;4-Chloro-2-methyl-2-butenal;4-Chloro-2-methylcrotonaldehyde;Crotonaldehyde, 4-chloro-2-methyl-;
Density: 1.047 g/cm3
Boiling Point: 194.6 °C at 760 mmHg
Flash Point: 73.5 °C
PSA: 17.07000
LogP: 1.37040
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Specification

The 2-Butenal,4-chloro-2-methyl-, with the CAS registry number 3330-25-4, is also known as 4-Chloro-2-methylcrotonaldehyde. This chemical's molecular formula is C5H7ClO and molecular weight is 118.56. What's more, its systematic name is Crotonaldehyde, 4-chloro-2-methyl-.

Physical properties of 2-Butenal,4-chloro-2-methyl- are: (1)ACD/LogP: 1.12; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.11; (4)ACD/LogD (pH 7.4): 1.11; (5)ACD/BCF (pH 5.5): 4.14; (6)ACD/BCF (pH 7.4): 4.14; (7)ACD/KOC (pH 5.5): 96.25; (8)ACD/KOC (pH 7.4): 96.25; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 17.07 Å2; (13)Index of Refraction: 1.445; (14)Molar Refractivity: 30.14 cm3; (15)Molar Volume: 113.1 cm3; (16)Polarizability: 11.95×10-24 cm3; (17)Surface Tension: 28.6 dyne/cm; (18)Density: 1.047 g/cm3; (19)Flash Point: 73.5 °C; (20)Enthalpy of Vaporization: 43.08 kJ/mol; (21)Boiling Point: 194.6 °C at 760 mmHg; (22)Vapour Pressure: 0.438 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(=CCCl)C=O
(2)Isomeric SMILES: C/C(=C\CCl)/C=O
(3)InChI: InChI=1S/C5H7ClO/c1-5(4-7)2-3-6/h2,4H,3H2,1H3/b5-2+
(4)InChIKey: WLADCPLMVBLPJO-GORDUTHDSA-N