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(-)-1,3-Butanediol
CAS: 6290-03-5 | C4H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6290-03-5
Molecular Formula:
C4H10O2
Molecular Mass:
90.12 g/mol
Names and Synonyms:
(-)-1,3-Butanediol
1,3-Butanediol, (3R)-
1,3-Butanediol, (R)-(-)-
1,3-Butanediol, (R)-
(3R)-1,3-Butanediol
L-Butane-1,3-diol
(R)-(-)-1,3-Butanediol
(R)-1,3-Butanediol
(-)-1,3-Butanediol
(3R)-Butane-1,3-diol
(3R)-Butan-1,3-diol
Identifiers:
SMILES:
C[C@@H](O)CCO
InChI:
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.12 g/mol | CAS Common Chemistry |
| 90.122 g/mol | RDKit | |
| 90.06807956 g/mol | RDKit | |
| Canonical SMILES | OCCC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PUPZLCDOIYMWBV-SCSAIBSYSA-N | CAS Common Chemistry |
| Name | (-)-1,3-Butanediol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.25039999999999996 | RDKit |
| Molar Refractivity | 23.383599999999994 | RDKit |
