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Molecule
2-Propylheptanol
CAS: 10042-59-8 · C10H22O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10042-59-8
- Molecular Formula
- C10H22O
- Molecular Mass
- 158.29 g/mol
Identifiers
CAS Registry Number
10042-59-8
SMILES
CCCCCC(CO)CCC
InChI Key
YLQLIQIAXYRMDL-UHFFFAOYSA-N
InChI
InChI=1S/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3
Names and Synonyms
- 2-Propylheptanol Systematic Name
- 1-Heptanol, 2-propyl- Synonym
- 2-Propyl-1-heptanol Synonym
- 2-Propylheptanol Synonym
- 2-Propylheptyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.29 g/mol | CAS Common Chemistry |
| 158.28499999999997 g/mol | RDKit | |
| 158.285 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Propylheptanol | CAS Common Chemistry |
| Canonical SMILES | OCC(CCC)CCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C10H22O/c1-3-5-6-8-10(9-11)7-4-2/h10-11H,3-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YLQLIQIAXYRMDL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Propylheptanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.9753000000000016 | RDKit |
| 2.9753 | RDKit | |
| Molar Refractivity | 49.62580000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 158.167065324 g/mol | RDKit |
| Boiling Point | 112-115 °C @ 14 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
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 = 158.29 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H22O.
