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3-Methyl-1-Penten-3-Ol
CAS: 918-85-4 | C6H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
918-85-4
Molecular Formula:
C6H12O
Molecular Weight:
100.16099999999999 g/mol
Names and Synonyms:
3-Methyl-1-Penten-3-Ol
1-Penten-3-ol, 3-methyl-
3-Methyl-1-penten-3-ol
3-Hydroxy-3-methyl-1-pentene
Methylethylvinylcarbinol
3-Methyl-1-pentene-3-ol
1-Ethyl-1-methylallyl alcohol
(±)-3-Methylpent-1-en-3-ol
NSC 128156
Identifiers:
SMILES:
C=CC(C)(O)CC
InChI:
InChI=1S/C6H12O/c1-4-6(3,7)5-2/h4,7H,1,5H2,2-3H3
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 |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.16099999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.088815004 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 20.23 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3334 | RDKit |
| molecular_mass | 100.16 g/mol | Legacy Database |
| density | 0.84 g/cm³ | Legacy Database |
| cas-boiling-point | 115-140 °C None | Legacy Database |
| cas-canonical-smile | OC(C=C)(C)CC None | Legacy Database |
| cas-density | 0.8378 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O/c1-4-6(3,7)5-2/h4,7H,1,5H2,2-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=HFYAEUXHCMTPOL-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Methyl-1-penten-3-ol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.111799999999985 | RDKit |
