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Molecule
1,6-Heptadien-4-Ol
CAS: 2883-45-6 · C7H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2883-45-6
- Molecular Formula
- C7H12O
- Molecular Mass
- 112.17 g/mol
Identifiers
CAS Registry Number
2883-45-6
SMILES
C=CCC(O)CC=C
InChI Key
UTGFOWQYZKTZTN-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3-4,7-8H,1-2,5-6H2
Names and Synonyms
- 1,6-Heptadien-4-Ol Systematic Name
- 1,6-Heptadien-4-ol Synonym
- 4-Hydroxy-1,6-heptadiene Synonym
- NSC 97509 Synonym
- Diallylmethanol 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 | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8644 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 151 °C | CAS Common Chemistry |
| Canonical SMILES | OC(CC=C)CC=C | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O/c1-3-5-7(8)6-4-2/h3-4,7-8H,1-2,5-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UTGFOWQYZKTZTN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,6-Heptadien-4-ol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.4994999999999998 | RDKit |
| 1.4995 | RDKit | |
| Molar Refractivity | 35.6348 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 112.17 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O.
