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Molecule
(+)-2-Octanol
CAS: 6169-06-8 · C8H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6169-06-8
- Molecular Formula
- C8H18O
- Molecular Mass
- 130.23 g/mol
Identifiers
CAS Registry Number
6169-06-8
SMILES
CCCCCC[C@H](C)O
InChI Key
SJWFXCIHNDVPSH-QMMMGPOBSA-N
InChI
InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1
Names and Synonyms
- (+)-2-Octanol Synonym
- 2-Octanol, (2S)- Synonym
- 2-Octanol, (S)-(+)- Synonym
- 2-Octanol, (S)- Synonym
- (2S)-2-Octanol Synonym
- d-2-Octanol Synonym
- (S)-(+)-2-Octanol Synonym
- (+)-2-Octanol Synonym
- (S)-(+)-2-Octyl alcohol Synonym
- (S)-1-Methylheptyl alcohol Synonym
- D-(+)-Octan-2-ol Synonym
- (S)-2-Octanol Synonym
- D-2-Octanol Synonym
- (2S)-Octanol Synonym
- (S)-2-Octyl alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.23 g/mol | CAS Common Chemistry |
| 130.231 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8152 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Boiling Point | 176-177 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)CCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18O/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=SJWFXCIHNDVPSH-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | (+)-2-Octanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.3376000000000006 | RDKit |
| 2.3376 | RDKit | |
| Molar Refractivity | 40.439800000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 130.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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40
20
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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 = 130.23 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18O.
