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3-Methyl-1-Pentene

CAS: 760-20-3 | C6H12

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 760-20-3
Molecular Formula: C6H12
Molecular Weight: 84.16199999999999 g/mol

Names and Synonyms:

3-Methyl-1-Pentene Common Name
NSC 73909 Synonym
(RS)-3-Methyl-1-pentene Synonym
3-Ethyl-1-butene Synonym
sec-Butylethene Synonym
3-Methyl-1-pentene Synonym
1-Pentene, 3-methyl- Synonym

Identifiers:

SMILES:
C=CC(C)CC
InChI:
InChI=1S/C6H12/c1-4-6(3)5-2/h4,6H,1,5H2,2-3H3

Spectral Data

NMR, IR, and Mass spectral data

1H NMR
13C NMR
Failed to fetch

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

External Resources

All Properties

Comprehensive physical and chemical properties

Physical Properties

Property Value Source
molecular_mass 84.16 g/mol Legacy Database
density 0.07 g/cm³ Legacy Database
cas-boiling-point 54.2 °C None Legacy Database
cas-canonical-smile C=CC(C)CC None Legacy Database
cas-density 0.06700 g/cm3 @ Temp: 20 °C None Legacy Database
cas-inchi InChI=1S/C6H12/c1-4-6(3)5-2/h4,6H,1,5H2,2-3H3 None Legacy Database
cas-inchi-key InChIKey=LDTAOIUHUHHCMU-UHFFFAOYSA-N None Legacy Database
cas-melting-point -153 °C None Legacy Database
cas-name 3-Methyl-1-pentene None Legacy Database
LogP 2.2184999999999997 RDKit

Molecular

Property Value Source
Molecular Weight 84.16199999999999 g/mol RDKit

Exact

Property Value Source
Exact Molecular Weight 84.093900384 g/mol RDKit

Heavy

Property Value Source
Heavy Atom Count 6 count RDKit

Hydrogen

Property Value Source
Hydrogen Bond Acceptors 0 count RDKit
Hydrogen Bond Donors 0 count RDKit

Rotatable

Property Value Source
Rotatable Bonds 2 count RDKit

Aromatic

Property Value Source
Aromatic Ring Count 0 count RDKit

Topological

Property Value Source
Topological Polar Surface Area 0.0 Ų RDKit

Molar

Property Value Source
Molar Refractivity 29.651999999999983 RDKit

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