Acetic acid, 2-chlo...

Acetic acid, 2-chloro-,3,7-dimethyl-6-octen-1-yl ester(CAS No. 5471-50-1)

Acetic acid, 2-chloro-,3,7-dimethyl-6-octen-1-yl ester(CAS No. 5471-50-1)

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Acetic acid, 2-chloro-,3,7-dimethyl-6-octen-1-yl ester Acetic acid, 2-chloro-,3,7-dimethyl-6-octen-1-yl ester(CAS No. 5471-50-1) 5471-50-1

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  • Appearance:Solid
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Details:

【Name】
Acetic acid, 2-chloro-,3,7-dimethyl-6-octen-1-yl ester
【Iupac name】
3,7-dimethyloct-6-enyl 2-chloroacetate
【CAS Registry number】
5471-50-1
【Synonyms】
Aceticacid, chloro-, 3,7-dimethyl-6-octenyl ester (9CI)
3,7-Dimethyloct-6-en-1-ylchloroacetate
Citronellyl chloroacetate
NSC 26513
【Molecular Formula】
C12H21 Cl O2 (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1/C12H21ClO2/c1-10(2)5-4-6-11(3)7-8-15-12(14)9-13/h5,11H,4,6-9H2,1-3H3
【Canonical SMILES】
CC(CCC=C(C)C)CCOC(=O)CCl
【MOL File】
5471-50-1.mol
Chemical and Physical Properties
【Density】
0.989g/cm3
【Boiling Point】
299.3°C at 760 mmHg
【Refractive Index】
1.457
【Flash Point】
136.8°C
【Computed Properties】
Molecular Weight:232.74694 [g/mol]
Molecular Formula:C12H21ClO2
XLogP3-AA:4.4
H-Bond Donor:0
H-Bond Acceptor:2
Rotatable Bond Count:8
Exact Mass:232.123008
MonoIsotopic Mass:232.123008
Topological Polar Surface Area:26.3
Heavy Atom Count:15
Formal Charge:0
Complexity:208
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:1
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:1
Feature 3D Hydrophobe Count:3
Effective Rotor Count:8
Conformer Sampling RMSD:1
CID Conformer Count:222

 

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