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2,4-Hexadien-1-Ol
CAS: 111-28-4 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-28-4
Molecular Formula:
C6H10O
Molecular Mass:
98.15 g/mol
Names and Synonyms:
2,4-Hexadien-1-Ol
2,4-Hexadien-1-ol
Hexacose
Hexakose
1-Hydroxy-2,4-hexadiene
n-Hex-2,4-dien-1-ol
2,4-Hexadienol
Identifiers:
SMILES:
CC=CC=CCO
InChI:
InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3
Key Properties
Boiling Point
77-78 °C
CAS Common Chemistry
Melting Point
30.5 °C
CAS Common Chemistry
Density
0.90 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.15 g/mol | CAS Common Chemistry |
| 98.145 g/mol | RDKit | |
| 98.07316494 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8967 g/cm3 @ Temp: 23 °C | CAS Common Chemistry | |
| Boiling Point | 77-78 °C | CAS Common Chemistry |
| Canonical SMILES | OCC=CC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-2-3-4-5-6-7/h2-5,7H,6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MEIRRNXMZYDVDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30.5 °C | CAS Common Chemistry |
| Name | 2,4-Hexadien-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.111 | RDKit |
| Molar Refractivity | 31.039799999999985 | RDKit |
