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Molecule
Trans-2-Hepten-1-Ol
CAS: 33467-76-4 · C7H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33467-76-4
- Molecular Formula
- C7H14O
- Molecular Mass
- 114.19 g/mol
Identifiers
CAS Registry Number
33467-76-4
SMILES
CCCC/C=C/CO
InChI Key
ASFYPVGAALGVNR-AATRIKPKSA-N
InChI
InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h5-6,8H,2-4,7H2,1H3/b6-5+
Names and Synonyms
- Trans-2-Hepten-1-Ol Synonym
- 2-Hepten-1-ol, (2E)- Synonym
- 2-Hepten-1-ol, (E)- Synonym
- trans-2-Hepten-1-ol Synonym
- (2E)-2-Hepten-1-ol Synonym
- n-Hept-trans-2-en-1-ol Synonym
- (E)-2-Hepten-1-ol Synonym
- trans-2-Heptenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.19 g/mol | CAS Common Chemistry |
| 114.18799999999997 g/mol | RDKit | |
| 114.188 g/mol | RDKit | |
| Density | 0.84 g/cm³ | CAS Common Chemistry |
| 0.8426 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 178 °C | CAS Common Chemistry |
| Canonical SMILES | OCC=CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h5-6,8H,2-4,7H2,1H3/b6-5+ | CAS Common Chemistry |
| InChI Key | InChIKey=ASFYPVGAALGVNR-AATRIKPKSA-N | CAS Common Chemistry |
| Name | trans-2-Hepten-1-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 | 1.7250999999999999 | RDKit |
| 1.7251 | RDKit | |
| Molar Refractivity | 35.75079999999999 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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200 ppm
180
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| 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.
