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Molecule
(+)-1,3-Butanediol
CAS: 24621-61-2 · C4H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 24621-61-2
- Molecular Formula
- C4H10O2
- Molecular Mass
- 90.12 g/mol
Identifiers
CAS Registry Number
24621-61-2
SMILES
C[C@H](O)CCO
InChI Key
PUPZLCDOIYMWBV-BYPYZUCNSA-N
InChI
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3/t4-/m0/s1
Names and Synonyms
- (+)-1,3-Butanediol Synonym
- 1,3-Butanediol, (3S)- Synonym
- 1,3-Butanediol, (S)-(+)- Synonym
- 1,3-Butanediol, (S)- Synonym
- (3S)-1,3-Butanediol Synonym
- D-Butane-1,3-diol Synonym
- (+)-1,3-Butanediol Synonym
- (+)-(S)-1,3-Butanediol Synonym
- (S)-1,3-Butanediol Synonym
- (S)-(+)-1,3-Butanediol Synonym
- (S)-2,4-Butanediol Synonym
- (S)-(+)-1,3-Butandiol Synonym
- (3S)-Butane-1,3-diol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.12 g/mol | CAS Common Chemistry |
| 90.122 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-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PUPZLCDOIYMWBV-BYPYZUCNSA-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 |
| -0.2504 | RDKit | |
| Molar Refractivity | 23.383599999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 90.06807956 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 90.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10O2.
