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β,γ-Angelica lactone
CAS: 591-12-8 | C5H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
591-12-8
Molecular Formula:
C5H6O2
Molecular Weight:
98.101 g/mol
Names and Synonyms:
β,γ-Angelica lactone
Α-Angelica Lactone
2(3H)-Furanone, 5-methyl-
3-Pentenoic acid, 4-hydroxy-, γ-lactone
5-Methyl-2(3H)-furanone
α-Angelica lactone
4-Hydroxypent-3-enoic acid lactone
Δ2-Angelica lactone
4-Hydroxy-3-pentenoic acid γ-lactone
5-Methyl-2,3-dihydro-2-furanone
5-Methylfuran-2(3H)-one
2-Oxo-5-methyl-2,3-dihydrofuran
γ-Angelica lactone
NSC 654
Pent-3-en-4-olide
2,3-Dihydro-5-methylfuran-2-one
Identifiers:
SMILES:
CC1=CCC(=O)O1
InChI:
InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| cas-density | 1.091 g/cm3 @ Temp: 20.44 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=QOTQFLOTGBBMEX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 18 °C None | Legacy Database |
| cas-name | α-Angelica lactone None | Legacy Database |
| molecular_mass | 98.10 g/mol | Legacy Database |
| density | 1.09 g/cm³ | Legacy Database |
| cas-boiling-point | 55-56 °C @ Press: 13 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(=CC1)C None | Legacy Database |
| LogP | 0.8371 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.101 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 98.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 26.3 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.465999999999994 | RDKit |
