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Molecule
1,3-Butadien-1-Ol, 1-Acetate
CAS: 1515-76-0 · C6H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1515-76-0
- Molecular Formula
- C6H8O2
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
1515-76-0
SMILES
C=CC=COC(C)=O
InChI Key
NMQQBXHZBNUXGJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3
Names and Synonyms
- 1,3-Butadien-1-Ol, 1-Acetate Synonym
- 1,3-Butadien-1-ol, 1-acetate Synonym
- 1,3-Butadien-1-ol, acetate Synonym
- 1-Acetoxy-1,3-butadiene Synonym
- 1-Acetoxybutadiene Synonym
- 1,3-Butadienyl acetate Synonym
- Butadienyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.12799999999999 g/mol | RDKit | |
| 112.128 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9643 g/cm3 @ 20 °C | 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 |
| 1.2492 | RDKit | |
| Molar Refractivity | 31.102999999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 112.052429496 g/mol | RDKit |
| Boiling Point | 52-54 °C @ 40 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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 = 112.13 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O2.
