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Molecule
Tulipalin A
CAS: 547-65-9 · C5H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 547-65-9
- Molecular Formula
- C5H6O2
- Molecular Mass
- 98.10 g/mol
Identifiers
CAS Registry Number
547-65-9
SMILES
C=C1CCOC1=O
InChI Key
GSLDEZOOOSBFGP-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2
Names and Synonyms
- Tulipalin A Common Name
- 2(3H)-Furanone, dihydro-3-methylene- Synonym
- Butyric acid, 4-hydroxy-2-methylene-, γ-lactone Synonym
- Dihydro-3-methylene-2(3H)-furanone Synonym
- 4,5-Dihydro-3-methylene-2(3H)-furanone Synonym
- α-Methylenebutyrolactone Synonym
- Tulipalin A Synonym
- α-Methylene-γ-butyrolactone Synonym
- Tetrahydro-3-methylene-2-furanone Synonym
- 2-Methylene-4-butanolide Synonym
- 2-Methylene-γ-butyrolactone Synonym
- 3-Methylenedihydrofuran-2-one Synonym
- NSC 205367 Synonym
- Securolide Synonym
- LMSV 6 Synonym
- 3-Methylenedihydrofuran-2(3H)-one Synonym
- Tulipaline Synonym
- 2-Methylenebutyrolactone Synonym
- 3-Methylideneoxolan-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.10 g/mol | CAS Common Chemistry |
| 98.10099999999998 g/mol | RDKit | |
| 98.101 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1206 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tulipalin_A | CAS Common Chemistry |
| Boiling Point | 58.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OCCC1=C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GSLDEZOOOSBFGP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Tulipalin A | 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 | 0.4895 | RDKit |
| Molar Refractivity | 24.715999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 98.036779432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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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.
External Resources
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MW = 98.10 g/mol; density = 1.120 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6O2.
