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Molecule
(2E,4E)-2,4-Heptadien-1-Ol
CAS: 33467-79-7 · C7H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33467-79-7
- Molecular Formula
- C7H12O
- Molecular Mass
- 112.17 g/mol
Identifiers
CAS Registry Number
33467-79-7
SMILES
CC/C=C/C=C/CO
InChI Key
MDRZSADXFOPYOC-VNKDHWASSA-N
InChI
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-6,8H,2,7H2,1H3/b4-3+,6-5+
Names and Synonyms
- (2E,4E)-2,4-Heptadien-1-Ol Synonym
- 2,4-Heptadien-1-ol, (2E,4E)- Synonym
- 2,4-Heptadien-1-ol, (E,E)- Synonym
- (2E,4E)-2,4-Heptadien-1-ol Synonym
- (2E,4E)-Heptadienol Synonym
- (E,E)-Hepta-2,4-dien-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.17 g/mol | CAS Common Chemistry |
| 112.17199999999998 g/mol | RDKit | |
| 112.172 g/mol | RDKit | |
| Canonical SMILES | OCC=CC=CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h3-6,8H,2,7H2,1H3/b4-3+,6-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=MDRZSADXFOPYOC-VNKDHWASSA-N | CAS Common Chemistry |
| Name | (2E,4E)-2,4-Heptadien-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.5011 | RDKit |
| Molar Refractivity | 35.6568 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 112.088815004 g/mol | RDKit |
| Boiling Point | 96-98 °C @ 18 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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
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MW = 112.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O.
