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Molecule
(+)-2-Pentanol
CAS: 26184-62-3 · C5H12O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 26184-62-3
- Molecular Formula
- C5H12O
- Molecular Mass
- 88.15 g/mol
Identifiers
CAS Registry Number
26184-62-3
SMILES
CCC[C@H](C)O
InChI Key
JYVLIDXNZAXMDK-YFKPBYRVSA-N
InChI
InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m0/s1
Names and Synonyms
- (+)-2-Pentanol Synonym
- 2-Pentanol, (2S)- Synonym
- 2-Pentanol, (S)- Synonym
- (2S)-2-Pentanol Synonym
- d-2-Pentanol Synonym
- (S)-Pentan-2-ol Synonym
- (2S)-(+)-Pentanol Synonym
- (+)-2-Pentanol Synonym
- (2S)-Pentan-2-ol Synonym
- (S)-(+)-2-Pentanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.15 g/mol | CAS Common Chemistry |
| 88.14999999999999 g/mol | RDKit | |
| Canonical SMILES | OC(C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3/t5-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JYVLIDXNZAXMDK-YFKPBYRVSA-N | CAS Common Chemistry |
| Name | (+)-2-Pentanol | CAS Common Chemistry |
| Heavy Atom Count | 6 | 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 | 1.1673 | RDKit |
| Molar Refractivity | 26.58879999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 88.088815004 g/mol | RDKit |
| Boiling Point | 116-118 °C @ 747 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 88.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12O.
