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(2E,4E)-2,4-Heptadien-1-Ol
CAS: 33467-79-7 | C7H12O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
33467-79-7
Molecular Formula:
C7H12O
Molecular Weight:
112.17199999999998 g/mol
Names and Synonyms:
(2E,4E)-2,4-Heptadien-1-Ol
2,4-Heptadien-1-ol, (2E,4E)-
2,4-Heptadien-1-ol, (E,E)-
(2E,4E)-2,4-Heptadien-1-ol
(2E,4E)-Heptadienol
(E,E)-Hepta-2,4-dien-1-ol
Identifiers:
SMILES:
CC/C=C/C=C/CO
InChI:
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-6,8H,2,7H2,1H3/b4-3+,6-5+
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 112.17 g/mol | Legacy Database |
cas-boiling-point | 96-98 °C @ Press: 18 Torr None | Legacy Database |
cas-canonical-smile | OCC=CC=CCC None | Legacy Database |
cas-inchi | InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-6,8H,2,7H2,1H3/b4-3+,6-5+ None | Legacy Database |
cas-inchi-key | InChIKey=MDRZSADXFOPYOC-VNKDHWASSA-N None | Legacy Database |
cas-name | (2E,4E)-2,4-Heptadien-1-ol None | Legacy Database |
LogP | 1.5011 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 112.17199999999998 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 112.088815004 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 8 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 1 count | RDKit |
Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 3 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 20.23 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 35.6568 | RDKit |