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38872-49-0

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Basic Information
CAS No.: 38872-49-0
Name: 1-Acetoxy-4-chloro-3-methyl-2-butene
Article Data: 16
Molecular Structure:
Molecular Structure of 38872-49-0 (1-Acetoxy-4-chloro-3-methyl-2-butene)
Formula: C7H11ClO2
Molecular Weight: 162.616
Synonyms: 2-Buten-1-ol,4-chloro-3-methyl-, acetate (9CI);1-Acetoxy-4-chloro-3-methyl-2-butene;1-Chloro-2-methyl-4-acetoxy-2-butene;1-Chloro-4-acetoxy-2-methyl-2-butene;4-Acetoxy-1-chloro-2-methyl-2-butene;4-Acetoxy-2-methyl-1-chloro-2-butene;4-Chloro-3-methyl-2-butenyl acetate;
Density: 1.067 g/cm3
Boiling Point: 216.8 °C at 760 mmHg
Flash Point: 94 °C
PSA: 26.30000
LogP: 1.73460
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Specification

The systematic name of 1-Acetoxy-4-chloro-3-methyl-2-butene is (4-chloro-3-methyl-but-2-enyl) acetate. With the CAS registry number 38872-49-0, it is also named as 2-Buten-1-ol,4-chloro-3-methyl-, 1-acetate. The product's molecular formula is C7H11ClO2 and its molecular weight is 162.61. 

The other characteristics of 1-Acetoxy-4-chloro-3-methyl-2-butene can be summarized as: (1)Nominal mass: 162; (2)Average mass: 162.614; (3)Monoisotopic mass: 162.044757; (4)ACD/LogP: 2.01; (5)# of Rule of 5 Violations: 0; (6)ACD/LogD (pH 5.5): 2.01; (7)ACD/LogD (pH 7.4): 2.01; (8)H bond acceptors: 2; (9)H bond donors: 0; (10)Freely Rotating Bonds: 4; (11)Polar Surface Area: 26.3 Å2; (12)Index of Refraction: 1.45; (13)Molar Refractivity: 41 cm3; (14)Molar Volume: 152.3 cm3; (15)Polarizability: 16.25×10-24cm3; (16)Surface Tension: 30.2 dyne/cm; (17)Density: 1.067 g/cm3; (18)Flash Point: 94 °C; (19)Enthalpy of Vaporization: 45.32 kJ/mol; (20)Boiling Point: 216.8 °C at 760 mmHg; (21)Vapour Pressure: 0.137 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
SMILES:CC(=CCOC(=O)C)CCl
InChI:InChI=1/C7H11ClO2/c1-6(5-8)3-4-10-7(2)9/h3H,4-5H2,1-2H3
InChIKey:URVYVINLDPIJEH-UHFFFAOYAE
Std. InChI:InChI=1S/C7H11ClO2/c1-6(5-8)3-4-10-7(2)9/h3H,4-5H2,1-2H3
Std. InChIKey:URVYVINLDPIJEH-UHFFFAOYSA-N