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Molecule
2-Heptyn-1-Ol
CAS: 1002-36-4 · C7H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1002-36-4
- Molecular Formula
- C7H12O
- Molecular Mass
- 112.17 g/mol
Identifiers
CAS Registry Number
1002-36-4
SMILES
CCCCC#CCO
InChI Key
OGDYROFIIXDTQK-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-4,7H2,1H3
Names and Synonyms
- 2-Heptyn-1-Ol Systematic Name
- 2-Heptyn-1-ol Synonym
- 2-Heptynol Synonym
- 3-Butylpropargyl alcohol 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 | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8854 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | OCC#CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-4,7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OGDYROFIIXDTQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Heptyn-1-ol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.1723000000000001 | RDKit |
| 1.1723 | RDKit | |
| Molar Refractivity | 34.38679999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 112.088815004 g/mol | RDKit |
| Boiling Point | 113-116 °C @ 56 Torr | CAS Common Chemistry |
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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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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Quick conversion
MW = 112.17 g/mol; density = 0.890 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O.
