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Trans-3-Hexen-1-Ol
CAS: 928-97-2 | C6H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
928-97-2
Molecular Formula:
C6H12O
Molecular Mass:
100.16 g/mol
Names and Synonyms:
Trans-3-Hexen-1-Ol
3-Hexen-1-ol, (3E)-
3-Hexen-1-ol, (E)-
3-Hexen-1-ol, trans-
(3E)-3-Hexen-1-ol
trans-3-Hexen-1-ol
trans-3-Hexenol
(E)-3-Hexen-1-ol
(E)-3-Hexenol
(3E)-Hexenol
(3E)-Hex-3-en-1-ol
trans-1-Hydroxy-3-hexene
Identifiers:
SMILES:
CC/C=C/CCO
InChI:
InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+
Key Properties
Boiling Point
51-53 °C @ Press: 9 Torr
CAS Common Chemistry
Melting Point
99 °C
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 | 100.16 g/mol | CAS Common Chemistry |
| 100.161 g/mol | RDKit | |
| 100.088815004 g/mol | RDKit | |
| Boiling Point | 51-53 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3+ | CAS Common Chemistry |
| InChI Key | InChIKey=UFLHIIWVXFIJGU-ONEGZZNKSA-N | CAS Common Chemistry |
| Melting Point | 99 °C | CAS Common Chemistry |
| Name | trans-3-Hexen-1-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 | 1.335 | RDKit |
| Molar Refractivity | 31.133799999999983 | RDKit |
