Back to Search
Molecule
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
Identifiers
CAS Registry Number
924-41-4
SMILES
C=CCC(O)C=C
InChI Key
SZYLTIUVWARXOO-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O/c1-3-5-6(7)4-2/h3-4,6-7H,1-2,5H2
Names and Synonyms
- 1,5-Hexadien-3-Ol Synonym
- 1,5-Hexadien-3-ol Synonym
- 3-Hydroxy-1,5-hexadiene Synonym
- 1,5-Hexadiene-3-ol Synonym
- NSC 102761 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.15 g/mol | CAS Common Chemistry |
| 98.14499999999998 g/mol | RDKit | |
| 98.145 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8596 g/cm3 @ 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 98.07316494 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 98.15 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H10O.
