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4-Methoxy-4-methylpent-1-yne

CAT: 0572-TRC-M266030-1GSize: 1 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M266030-1GSize:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
28809-44-1
Hazard Statement
No Data Available
Smiles
COC(C)(C)CC#C
Molecular Formula
C7 H12 O
Molecular Weight
112.17
InChI
InChI=1S/C7H12O/c1-5-6-7(2,3)8-4/h1H,6H2,2-4H3
Additionnal Information
IUPAC name: 4-methoxy-4-methylpent-1-yne
Shipping Conditions
Room Temperature

Chemical Information

4-Methoxy-4-methylpent-1-yne
CAS Number28809-44-1
PubChem CID90722224
IUPAC Name4-methoxy-4-methylpent-1-yne
Molecular FormulaC7H12O
Molecular Weight112.17
XLogP1.3
Topological Polar Surface Area9.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Heavy Atom Count8
Formal Charge0
Complexity105
SMILES
CC(C)(CC#C)OC
InChI
InChI=1S/C7H12O/c1-5-6-7(2,3)8-4/h1H,6H2,2-4H3
InChIKey
IXQRAPXONRFUSX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methoxy-4-methylpent-1-yne
CAS: 28809-44-1
CID: 90722224
Formula: C7H12O
MW: 112.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight112.17
XLogP31.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Exact Mass112.088815002
Monoisotopic Mass112.088815002
Topological Polar Surface Area9.2 Ų
Heavy Atom Count8
Formal Charge0
Complexity105
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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