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(+)-2-Heptanol
CAS: 6033-23-4 | C7H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6033-23-4
Molecular Formula:
C7H16O
Molecular Weight:
116.20399999999998 g/mol
Names and Synonyms:
(+)-2-Heptanol
2-Heptanol, (2S)-
2-Heptanol, (+)-
2-Heptanol, (S)-
(2S)-2-Heptanol
d-Amylmethylcarbinol
d-2-Heptanol
d-2-Hydroxyheptane
(+)-2-Heptanol
(S)-2-Heptanol
(S)-(+)-2-Heptanol
(2S)-Heptan-2-ol
Identifiers:
SMILES:
CCCCC[C@H](C)O
InChI:
InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
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.
All Properties
Comprehensive physical and chemical properties
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 116.20 g/mol | Legacy Database |
| density | 0.84 g/cm³ | Legacy Database | |
| cas-boiling-point | 157.0-159.5 °C | Legacy Database | |
| cas-canonical-smile | OC(C)CCCCC | Legacy Database | |
| cas-density | 0.835 g/cm3 @ Temp: 25 °C | Legacy Database | |
| cas-inchi | InChI=1S/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H3/t7-/m0/s1 | Legacy Database | |
| cas-inchi-key | InChIKey=CETWDUZRCINIHU-ZETCQYMHSA-N | Legacy Database | |
| cas-name | (+)-2-Heptanol | Legacy Database | |
| LogP | 1.9475000000000002 | RDKit | |
| Molecular | Molecular Weight | 116.20399999999998 g/mol | RDKit |
| Exact | Exact Molecular Weight | 116.120115132 g/mol | RDKit |
| Heavy | Heavy Atom Count | 8 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Molar | Molar Refractivity | 35.822799999999994 | RDKit |
