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Molecule
Butylene Glycol Diacetate
CAS: 628-67-1 · C8H14O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 628-67-1
- Molecular Formula
- C8H14O4
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
628-67-1
SMILES
CC(=O)OCCCCOC(C)=O
InChI Key
XUKSWKGOQKREON-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H2,1-2H3
Names and Synonyms
- Butylene Glycol Diacetate Synonym
- 1,4-Butanediol, 1,4-diacetate Synonym
- 1,4-Butanediol, diacetate Synonym
- Tetramethylene diacetate Synonym
- Tetramethylene acetate Synonym
- 1,4-Diacetoxybutane Synonym
- Butylene glycol diacetate Synonym
- 1,4-Butylene glycol diacetate Synonym
- NSC 67924 Synonym
- CELTOL 1,4-BDDA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Melting Point | 12 °C | CAS Common Chemistry |
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.196 g/mol | RDKit | |
| Boiling Point | 229 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OCCCCOC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O4/c1-7(9)11-5-3-4-6-12-8(2)10/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XUKSWKGOQKREON-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butylene glycol diacetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 0.8928 | RDKit |
| Molar Refractivity | 42.500000000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 174.089208928 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 = 174.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O4.
