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Isopentane
CAS: 78-78-4 | C5H12
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
78-78-4
Molecular Formula:
C5H12
Molecular Weight:
72.151 g/mol
Names and Synonyms:
Isopentane
Common Name
R 601A
Synonym
NSC 119476
Synonym
Exxsol Isopentane S
Synonym
Borger Isopentane
Synonym
Methylbutane
Synonym
1,1,2-Trimethylethane
Synonym
iso-Pentane
Synonym
Isopentane
Synonym
2-Methylbutane
Synonym
Butane, 2-methyl-
Synonym
Identifiers:
SMILES:
CCC(C)C
InChI:
InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 72.15 g/mol | Legacy Database |
density | 0.62 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/Isopentane None | Legacy Database |
cas-boiling-point | 27.8 °C @ Press: 760 Torr None | Legacy Database |
cas-canonical-smile | CCC(C)C None | Legacy Database |
cas-density | 0.6201 g/cm3 @ Temp: 20 °C None | Legacy Database |
cas-inchi | InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3 None | Legacy Database |
cas-inchi-key | InChIKey=QWTDNUCVQCZILF-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -159.9 °C None | Legacy Database |
cas-name | Isopentane None | Legacy Database |
wikipedia-name | Isopentane None | Legacy Database |
LogP | 2.0524 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 72.151 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 72.093900384 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 5 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 0 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 1 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 | 25.12899999999999 | RDKit |