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Molecule
Α-Angelica Lactone
CAS: 591-12-8 · C5H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 591-12-8
- Molecular Formula
- C5H6O2
- Molecular Mass
- 98.10 g/mol
Identifiers
CAS Registry Number
591-12-8
SMILES
CC1=CCC(=O)O1
InChI Key
QOTQFLOTGBBMEX-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3
Names and Synonyms
- Α-Angelica Lactone Synonym
- 2(3H)-Furanone, 5-methyl- Synonym
- 3-Pentenoic acid, 4-hydroxy-, γ-lactone Synonym
- 5-Methyl-2(3H)-furanone Synonym
- α-Angelica lactone Synonym
- 4-Hydroxypent-3-enoic acid lactone Synonym
- β,γ-Angelica lactone Synonym
- Δ2-Angelica lactone Synonym
- 4-Hydroxy-3-pentenoic acid γ-lactone Synonym
- 5-Methyl-2,3-dihydro-2-furanone Synonym
- 5-Methylfuran-2(3H)-one Synonym
- 2-Oxo-5-methyl-2,3-dihydrofuran Synonym
- γ-Angelica lactone Synonym
- NSC 654 Synonym
- Pent-3-en-4-olide Synonym
- 2,3-Dihydro-5-methylfuran-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.10 g/mol | CAS Common Chemistry |
| 98.101 g/mol | RDKit | |
| Density | 1.09 g/cm³ | CAS Common Chemistry |
| 1.091 g/cm3 @ 20.44 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1OC(=CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O2/c1-4-2-3-5(6)7-4/h2H,3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=QOTQFLOTGBBMEX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18 °C | CAS Common Chemistry |
| Name | α-Angelica lactone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.8371 | RDKit |
| Molar Refractivity | 24.465999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 98.036779432 g/mol | RDKit |
| Boiling Point | 55-56 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 98.10 g/mol; density = 1.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6O2.
