| SpectraBase Spectrum ID |
3iuWAIrdqxC |
| Name |
4-(but-3-en-2-yl)benzoic acid |
| Carrier Gas |
Hydrogen (1.7 ml/min, 1.2 bar) |
| Copyright |
Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
176.083729624 u |
| Formula |
C11H12O2 |
| GC Column |
Macherey-Nagel Optima-1-MS (30 m x 0.25 mm) |
| GC Oven Program |
Oven temp 300oC |
| InChI |
InChI=1S/C11H12O2/c1-3-8(2)9-4-6-10(7-5-9)11(12)13/h3-8H,1H2,2H3,(H,12,13) |
| InChIKey |
QYPAUKUXXQWLJR-UHFFFAOYSA-N |
| Instrument Name |
Agilent 5973 N |
| Ionization Type |
EI |
| Literature Reference DOI |
10.1002/chem.201601283 |
| Molecular Weight |
176.215 g/mol |
| Optical Rotation |
[a]D20 = -8.9 (c = 0.8 g/100 ml, CHCl3) |
| Quality |
251 |
| SMILES |
OC(C1=CC=C(C(C)C=C)C=C1)=O |
| SPLASH |
splash10-00o0-3900000000-1ac23ce392520e2f4602 |
| Sample Comments |
85% ee |
| Source of Spectrum |
QE-22-SM36-36-1 (DOI: 10.1002/chem.201601283) |
| Thin-Layer Chromatography |
0.4 (CyHex/EtOAc, 2:1) |
| Wiley ID |
1903361 |
