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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 Mass:
98.10 g/mol
Names and Synonyms:
Tulipalin A
2(3H)-Furanone, dihydro-3-methylene-
Butyric acid, 4-hydroxy-2-methylene-, γ-lactone
Dihydro-3-methylene-2(3H)-furanone
4,5-Dihydro-3-methylene-2(3H)-furanone
α-Methylenebutyrolactone
Tulipalin A
α-Methylene-γ-butyrolactone
Tetrahydro-3-methylene-2-furanone
2-Methylene-4-butanolide
2-Methylene-γ-butyrolactone
3-Methylenedihydrofuran-2-one
NSC 205367
Securolide
LMSV 6
3-Methylenedihydrofuran-2(3H)-one
Tulipaline
2-Methylenebutyrolactone
3-Methylideneoxolan-2-one
Identifiers:
SMILES:
C=C1CCOC1=O
InChI:
InChI=1S/C5H6O2/c1-4-2-3-7-5(4)6/h1-3H2
Key Properties
Boiling Point
58.5 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
1.12 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 98.10 g/mol | CAS Common Chemistry |
| 98.10099999999998 g/mol | RDKit | |
| 98.036779432 g/mol | RDKit | |
| Density | 1.12 g/cm³ | CAS Common Chemistry |
| 1.1206 g/cm3 @ Temp: 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 | RDKit |
