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4-Methyl-4-nitro-1-pentene

CAT: 0572-TRC-M324680-2.5GSize: 2.5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-M324680-2.5GSize:2.5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
81500-64-3
Synonyms
2-Methyl-2-nitro-4-pentene; 4-Methyl-4-nitro-1-pentene;
Hazard Statement
No Data Available
Smiles
CC(C)(CC=C)N(=O)=O
Molecular Formula
C6 H11 N O2
Molecular Weight
129.157
InChI
InChI=1S/C6H11NO2/c1-4-5-6(2,3)7(8)9/h4H,1,5H2,2-3H3
Additionnal Information
IUPAC name: 4-methyl-4-nitropent-1-ene
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

4-Methyl-4-nitropent-1-ene
CAS Number81500-64-3
PubChem CID12811926
IUPAC Name4-methyl-4-nitropent-1-ene
Molecular FormulaC6H11NO2
Molecular Weight129.16
XLogP1.7
Topological Polar Surface Area45.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count9
Formal Charge0
Complexity124
SMILES
CC(C)(CC=C)[N+](=O)[O-]
InChI
InChI=1S/C6H11NO2/c1-4-5-6(2,3)7(8)9/h4H,1,5H2,2-3H3
InChIKey
SFRYSSACJAJJJI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Methyl-4-nitropent-1-ene
CAS: 81500-64-3
CID: 12811926
Formula: C6H11NO2
MW: 129.16
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight129.16
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass129.078978594
Monoisotopic Mass129.078978594
Topological Polar Surface Area45.8 Ų
Heavy Atom Count9
Formal Charge0
Complexity124
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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