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Tulipalin A
CAS: 547-65-9 | C5H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
547-65-9
Molecular Formula:
C5H6O2
Molecular Weight:
98.10099999999998 g/mol
Names and Synonyms:
Tulipalin A
3-Methylideneoxolan-2-one
2-Methylenebutyrolactone
Tulipaline
3-Methylenedihydrofuran-2(3H)-one
LMSV 6
Securolide
NSC 205367
3-Methylenedihydrofuran-2-one
2-Methylene-γ-butyrolactone
2-Methylene-4-butanolide
Tetrahydro-3-methylene-2-furanone
α-Methylene-γ-butyrolactone
Tulipalin A
α-Methylenebutyrolactone
4,5-Dihydro-3-methylene-2(3H)-furanone
Dihydro-3-methylene-2(3H)-furanone
Butyric acid, 4-hydroxy-2-methylene-, γ-lactone
2(3H)-Furanone, dihydro-3-methylene-
Identifiers:
SMILES:
C=C1CCOC1=O
InChI:
InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2
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-melting-point | <25 °C None | Legacy Database |
| cas-name | Tulipalin A None | Legacy Database |
| wikipedia-name | Tulipalin A None | Legacy Database |
| molecular_mass | 98.10 g/mol | Legacy Database |
| density | 1.12 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tulipalin_A None | Legacy Database |
| cas-boiling-point | 58.5 °C None | Legacy Database |
| cas-canonical-smile | O=C1OCCC1=C None | Legacy Database |
| cas-density | 1.1206 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=GSLDEZOOOSBFGP-UHFFFAOYSA-N None | Legacy Database |
| LogP | 0.4895 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 98.10099999999998 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 | 24.715999999999994 | RDKit |
