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Molecule
Dibutyl Tartrate
CAS: 87-92-3 · C12H22O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-92-3
- Molecular Formula
- C12H22O6
- Molecular Mass
- 262.30 g/mol
Identifiers
CAS Registry Number
87-92-3
SMILES
CCCCOC(=O)[C@H](O)[C@@H](O)C(=O)OCCCC
InChI Key
PCYQQSKDZQTOQG-NXEZZACHSA-N
InChI
InChI=1S/C12H22O6/c1-3-5-7-17-11(15)9(13)10(14)12(16)18-8-6-4-2/h9-10,13-14H,3-8H2,1-2H3/t9-,10-/m1/s1
Names and Synonyms
- Dibutyl Tartrate Common Name
- Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, 1,4-dibutyl ester Synonym
- Tartaric acid, dibutyl ester Synonym
- Butanedioic acid, 2,3-dihydroxy- [R-(R*,R*)]-, dibutyl ester Synonym
- Butanedioic acid, 2,3-dihydroxy- (2R,3R)-, dibutyl ester Synonym
- Dibutyl tartrate Synonym
- ENT 396 Synonym
- Dibutyl L-(+)-tartrate Synonym
- L-(+)-Tartaric acid dibutyl ester Synonym
- (+)-Tartaric acid dibutyl ester Synonym
- (+)-Dibutyl tartrate Synonym
- (2R,3R)-Di-n-butyl tartrate Synonym
- Dibutyl (R,R)-tartrate Synonym
- Dibutyl L-tartrate Synonym
- (2R,3R)-Dibutyl tartrate Synonym
- Dibutyl (+)-L-tartrate Synonym
- Di-n-butyl L-tartrate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.30 g/mol | CAS Common Chemistry |
| 262.30199999999996 g/mol | RDKit | |
| 262.302 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dibutyl_tartrate | CAS Common Chemistry |
| Boiling Point | 320 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCC)C(O)C(O)C(=O)OCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O6/c1-3-5-7-17-11(15)9(13)10(14)12(16)18-8-6-4-2/h9-10,13-14H,3-8H2,1-2H3/t9-,10-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=PCYQQSKDZQTOQG-NXEZZACHSA-N | CAS Common Chemistry |
| Melting Point | 22 °C | CAS Common Chemistry |
| Name | (+)-Dibutyl tartrate | CAS Common Chemistry |
| Dibutyl tartrate | CAS Common Chemistry | |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 93.06000000000002 Ų | RDKit |
| 93.06 Ų | RDKit | |
| LogP | 0.3947999999999996 | RDKit |
| 0.3948 | RDKit | |
| Molar Refractivity | 63.74760000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 262.141638424 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.
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MW = 262.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O6.
