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1-Methylheptyl acetate

CAT: 1266-JH202347Size: 1 EachDry Ice: NoHazardous: No
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CAT#:1266-JH202347Size:1 Each
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CAS Number
2051-50-5
HS Code
2933990099
Stability
Stable under normal temperatures and pressures.
Molecular Formula
C10H20O2
Molecular Weight
172.26
Product Name Synonym
Acetic acid 2-octyl ester
Safety Statements
S26-S36/37/39-S45

Chemical Information

1-Methylheptyl acetate
CAS Number2051-50-5
PubChem CID97987
IUPAC Nameoctan-2-yl acetate
Molecular FormulaC10H20O2
Molecular Weight172.26
XLogP3.4
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Heavy Atom Count12
Formal Charge0
Complexity121
SMILES
CCCCCCC(C)OC(=O)C
InChI
InChI=1S/C10H20O2/c1-4-5-6-7-8-9(2)12-10(3)11/h9H,4-8H2,1-3H3
InChIKey
SJFUDWKNZGXSLV-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Methylheptyl acetate
CAS: 2051-50-5
CID: 97987
Formula: C10H20O2
MW: 172.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight172.26
XLogP33.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass172.146329876
Monoisotopic Mass172.146329876
Topological Polar Surface Area26.3 Ų
Heavy Atom Count12
Formal Charge0
Complexity121
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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