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Molecule
1,3-Butylene Glycol Diacetate
CAS: 1117-31-3 · C8H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1117-31-3
- Molecular Formula
- C8H14O4
- Molecular Mass
- 174.20 g/mol
Identifiers
CAS Registry Number
1117-31-3
SMILES
CC(=O)OCCC(C)OC(C)=O
InChI Key
MPAGVACEWQNVQO-UHFFFAOYSA-N
InChI
InChI=1S/C8H14O4/c1-6(12-8(3)10)4-5-11-7(2)9/h6H,4-5H2,1-3H3
Names and Synonyms
- 1,3-Butylene Glycol Diacetate Systematic Name
- CELTOL 1,3-BGDA Synonym
- 1,3-Butanediol, 1,3-diacetate Synonym
- 1,3-Butanediol, diacetate Synonym
- 1,3-Butylene diacetate Synonym
- 1,3-Diacetoxybutane Synonym
- 1,3-Butylene glycol diacetate Synonym
- (±)-1,3-Diacetoxybutane Synonym
- NSC 67338 Synonym
- 1,3-Butanediyl diacetate Synonym
- 1,3-BGDA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 174.20 g/mol | CAS Common Chemistry |
| 174.196 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.029 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCC(OC(=O)C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O4/c1-6(12-8(3)10)4-5-11-7(2)9/h6H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MPAGVACEWQNVQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Butylene glycol diacetate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.6 Ų | RDKit |
| LogP | 0.8912 | RDKit |
| Molar Refractivity | 42.478000000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 174.089208928 g/mol | RDKit |
| Boiling Point | 89 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 174.20 g/mol; density = 1.030 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H14O4.
