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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
Names and Synonyms:
1,3-Butylene Glycol Diacetate
CELTOL 1,3-BGDA
1,3-Butanediol, 1,3-diacetate
1,3-Butanediol, diacetate
1,3-Butylene diacetate
1,3-Diacetoxybutane
1,3-Butylene glycol diacetate
(±)-1,3-Diacetoxybutane
NSC 67338
1,3-Butanediyl diacetate
1,3-BGDA
Identifiers:
SMILES:
CC(=O)OCCC(C)OC(C)=O
InChI:
InChI=1S/C8H14O4/c1-6(12-8(3)10)4-5-11-7(2)9/h6H,4-5H2,1-3H3
Key Properties
Boiling Point
89 °C @ Press: 10 Torr
CAS Common Chemistry
Density
1.03 g/cm³
CAS Common Chemistry
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 | 174.20 g/mol | CAS Common Chemistry |
| 174.196 g/mol | RDKit | |
| 174.089208928 g/mol | RDKit | |
| Density | 1.03 g/cm³ | CAS Common Chemistry |
| 1.029 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 89 °C @ Press: 10 Torr | 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 | RDKit |
