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Molecule
(±)-1-Hepten-3-Ol
CAS: 4938-52-7 · C7H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4938-52-7
- Molecular Formula
- C7H14O
- Molecular Mass
- 114.19 g/mol
Identifiers
CAS Registry Number
4938-52-7
SMILES
C=CC(O)CCCC
InChI Key
PZKFYTOLVRCMOA-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3
Names and Synonyms
- (±)-1-Hepten-3-Ol Common Name
- 1-Hepten-3-ol Synonym
- (±)-1-Hepten-3-ol Synonym
- NSC 93797 Synonym
- 1-Vinylpentanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.19 g/mol | CAS Common Chemistry |
| 114.188 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.835 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Boiling Point | 153.5-154 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C=C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O/c1-3-5-6-7(8)4-2/h4,7-8H,2-3,5-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PZKFYTOLVRCMOA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | (±)-1-Hepten-3-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 | 1.7235 | RDKit |
| Molar Refractivity | 35.72879999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 114.104465068 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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140
120
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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.
External Resources
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MW = 114.19 g/mol; density = 0.840 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O.
