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3-Methoxybutyl acetate

CAT: 0127-OR940548-01Size: 100 gDry Ice: NoHazardous: No
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CAT#:0127-OR940548-01Size:100 g
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CAS Number
4435-53-4
MDL Number
MFCD00043928
Purity
95%
Smiles
COC(C)CCOC(=O)C

Chemical Information

3-Methoxybutyl acetate

Butoxyl appears as a liquid with an acrid odor. Flash point near 140 °F. Slightly less dense than water. Vapors much heavier than air. May irritate skin, eyes, and mucous membranes.

CAS Number4435-53-4
PubChem CID20498
IUPAC Name3-methoxybutyl acetate
Molecular FormulaC7H14O3
Molecular Weight146.18
XLogP0.8
Topological Polar Surface Area35.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count10
Formal Charge0
Complexity101
SMILES
CC(CCOC(=O)C)OC
InChI
InChI=1S/C7H14O3/c1-6(9-3)4-5-10-7(2)8/h6H,4-5H2,1-3H3
InChIKey
QMYGFTJCQFEDST-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Methoxybutyl acetate
CAS: 4435-53-4
CID: 20498
Formula: C7H14O3
MW: 146.18
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight146.18
XLogP30.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass146.094294304
Monoisotopic Mass146.094294304
Topological Polar Surface Area35.5 Ų
Heavy Atom Count10
Formal Charge0
Complexity101
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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