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1,3-Butadien-1-Ol, 1-Acetate
CAS: 1515-76-0 | C6H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1515-76-0
Molecular Formula:
C6H8O2
Molecular Mass:
112.13 g/mol
Names and Synonyms:
1,3-Butadien-1-Ol, 1-Acetate
1,3-Butadien-1-ol, 1-acetate
1,3-Butadien-1-ol, acetate
1-Acetoxy-1,3-butadiene
1-Acetoxybutadiene
1,3-Butadienyl acetate
Butadienyl acetate
Identifiers:
SMILES:
C=CC=COC(C)=O
InChI:
InChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3
Key Properties
Boiling Point
52-54 °C @ Press: 40 Torr
CAS Common Chemistry
Density
0.96 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 | 112.13 g/mol | CAS Common Chemistry |
| 112.12799999999999 g/mol | RDKit | |
| 112.052429496 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9643 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 52-54 °C @ Press: 40 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC=CC=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NMQQBXHZBNUXGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Butadien-1-ol, 1-acetate | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.2491999999999999 | RDKit |
| Molar Refractivity | 31.102999999999987 | RDKit |
