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Molecule
3-Heptanol
CAS: 589-82-2 · C7H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 589-82-2
- Molecular Formula
- C7H16O
- Molecular Mass
- 116.20 g/mol
Identifiers
CAS Registry Number
589-82-2
SMILES
CCCCC(O)CC
InChI Key
RZKSECIXORKHQS-UHFFFAOYSA-N
InChI
InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3
Names and Synonyms
- 3-Heptanol Systematic Name
- 3-Heptanol Synonym
- 3-Hydroxyheptane Synonym
- 1-Ethyl-1-pentanol Synonym
- (±)-3-Heptanol Synonym
- DL-3-Heptanol Synonym
- NSC 2586 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.20 g/mol | CAS Common Chemistry |
| 116.20399999999998 g/mol | RDKit | |
| 116.204 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8251 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Heptanol | CAS Common Chemistry |
| Boiling Point | 66 °C | CAS Common Chemistry |
| Canonical SMILES | OC(CC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RZKSECIXORKHQS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 187 °C | CAS Common Chemistry |
| Name | 3-Heptanol | 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 | 1.9475 | RDKit |
| Molar Refractivity | 35.822799999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 116.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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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
100
80
60
40
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 = 116.20 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H16O.
