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Molecule
(3R)-3-Hydroxybutyl (3R)-3-Hydroxybutanoate
CAS: 1208313-97-6 · C8H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1208313-97-6
- Molecular Formula
- C8H16O4
- Molecular Mass
- 176.21 g/mol
Identifiers
CAS Registry Number
1208313-97-6
SMILES
C[C@@H](O)CCOC(=O)C[C@@H](C)O
InChI Key
AOWPVIWVMWUSBD-RNFRBKRXSA-N
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
Names and Synonyms
- (3R)-3-Hydroxybutyl (3R)-3-Hydroxybutanoate Synonym
- Butanoic acid, 3-hydroxy-, (3R)-3-hydroxybutyl ester, (3R)- Synonym
- (3R)-3-Hydroxybutyl (3R)-3-hydroxybutanoate Synonym
- (R)-3-Hydroxybutyl (R)-3-hydroxybutyrate Synonym
- R,S-1,3-Butanedil acetoacetate diester Synonym
- BD-AcAc 2 Synonym
- BD-AcAc(2) Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.21 g/mol | CAS Common Chemistry |
| 176.212 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 |
| 0.0714 | RDKit | |
| Molar Refractivity | 43.554600000000015 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| 0.88 | chempirical lib | |
| Exact Mass | 176.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 176.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H16O4.
