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1,5-Hexadien-3-Ol
CAS: 924-41-4 | C6H10O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
924-41-4
Molecular Formula:
C6H10O
Molecular Mass:
98.15 g/mol
Names and Synonyms:
1,5-Hexadien-3-Ol
1,5-Hexadien-3-ol
3-Hydroxy-1,5-hexadiene
1,5-Hexadiene-3-ol
NSC 102761
Identifiers:
SMILES:
C=CCC(O)C=C
InChI:
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3-4,6-7H,1-2,5H2
Key Properties
Boiling Point
133.5 °C
CAS Common Chemistry
Density
0.86 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 |
| 98.14499999999998 g/mol | RDKit | |
| 98.07316494 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8596 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 133.5 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C=C)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3-4,6-7H,1-2,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=SZYLTIUVWARXOO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,5-Hexadien-3-ol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.1094 | RDKit |
| Molar Refractivity | 31.017799999999987 | RDKit |
