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(3R)-3-Hydroxybutyl (3R)-3-Hydroxybutanoate
CAS: 1208313-97-6 | C8H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1208313-97-6
Molecular Formula:
C8H16O4
Molecular Mass:
176.21 g/mol
Names and Synonyms:
(3R)-3-Hydroxybutyl (3R)-3-Hydroxybutanoate
Butanoic acid, 3-hydroxy-, (3R)-3-hydroxybutyl ester, (3R)-
(3R)-3-Hydroxybutyl (3R)-3-hydroxybutanoate
(R)-3-Hydroxybutyl (R)-3-hydroxybutyrate
R,S-1,3-Butanedil acetoacetate diester
BD-AcAc 2
BD-AcAc(2)
Identifiers:
SMILES:
C[C@@H](O)CCOC(=O)C[C@@H](C)O
InChI:
InChI=1S/C8H16O4/c1-6(9)3-4-12-8(11)5-7(2)10/h6-7,9-10H,3-5H2,1-2H3/t6-,7-/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 | 176.21 g/mol | CAS Common Chemistry |
| 176.212 g/mol | RDKit | |
| 176.104858992 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC(O)C)CC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O4/c1-6(9)3-4-12-8(11)5-7(2)10/h6-7,9-10H,3-5H2,1-2H3/t6-,7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=AOWPVIWVMWUSBD-RNFRBKRXSA-N | CAS Common Chemistry |
| Name | (3R)-3-Hydroxybutyl (3R)-3-hydroxybutanoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 66.76 Ų | RDKit |
| LogP | 0.07139999999999996 | RDKit |
| Molar Refractivity | 43.554600000000015 | RDKit |
