Record Information |
---|
Version | 5.0 |
---|
Status | Expected but not Quantified |
---|
Creation Date | 2012-09-11 22:57:47 UTC |
---|
Update Date | 2023-02-21 17:25:58 UTC |
---|
HMDB ID | HMDB0037703 |
---|
Secondary Accession Numbers | |
---|
Metabolite Identification |
---|
Common Name | Isobutyl cinnamate |
---|
Description | Isobutyl cinnamate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. Isobutyl cinnamate is a sweet, balsam, and fruity tasting compound. Based on a literature review very few articles have been published on Isobutyl cinnamate. |
---|
Structure | CC(C)COC(=O)\C=C/C1=CC=CC=C1 InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8- |
---|
Synonyms | Value | Source |
---|
Isobutyl cinnamic acid | Generator | 2-Methylpropyl (2E)-3-phenylprop-2-enoate | HMDB | 2-Methylpropyl 3-phenyl-2-propenoate | HMDB | 2-Methylpropyl 3-phenylpropenoate | HMDB | 2-Methylpropyl beta-phenylacrylate | HMDB | 2-Methylpropyl cinnamate | HMDB | 2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester | HMDB | Cinnamic acid, isobutyl ester | HMDB | FEMA 2193 | HMDB | Isobutyl (2E)-3-phenyl-2-propenoate | HMDB | Isobutyl 3-phenylpropenoate | HMDB | Isobutyl beta-phenylacrylate | HMDB | Isobutyl cinammate | HMDB | Labdanol | HMDB | 2-Methylpropyl (2Z)-3-phenylprop-2-enoic acid | Generator |
|
---|
Chemical Formula | C13H16O2 |
---|
Average Molecular Weight | 204.2649 |
---|
Monoisotopic Molecular Weight | 204.115029756 |
---|
IUPAC Name | 2-methylpropyl (2Z)-3-phenylprop-2-enoate |
---|
Traditional Name | 2-methylpropyl (2Z)-3-phenylprop-2-enoate |
---|
CAS Registry Number | 122-67-8 |
---|
SMILES | CC(C)COC(=O)\C=C/C1=CC=CC=C1 |
---|
InChI Identifier | InChI=1S/C13H16O2/c1-11(2)10-15-13(14)9-8-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3/b9-8- |
---|
InChI Key | IQZUZPKOFSOVET-HJWRWDBZSA-N |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. |
---|
Kingdom | Organic compounds |
---|
Super Class | Phenylpropanoids and polyketides |
---|
Class | Cinnamic acids and derivatives |
---|
Sub Class | Cinnamic acid esters |
---|
Direct Parent | Cinnamic acid esters |
---|
Alternative Parents | |
---|
Substituents | - Cinnamic acid ester
- Styrene
- Fatty acid ester
- Monocyclic benzene moiety
- Benzenoid
- Fatty acyl
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
Physiological effect | |
---|
Disposition | |
---|
Process | Not Available |
---|
Role | |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Molecular Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Experimental Chromatographic Properties | Not Available |
---|
Predicted Molecular Properties | |
---|
Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
---|
| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted GC-MS | Predicted GC-MS Spectrum - Isobutyl cinnamate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0kal-6900000000-9cae211ce75418f614aa | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isobutyl cinnamate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
---|
Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl cinnamate 10V, Negative-QTOF | splash10-0ufr-2790000000-549bc54903e61ffca63c | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl cinnamate 20V, Negative-QTOF | splash10-0fba-2920000000-cee39e15987fad1dc4f4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl cinnamate 40V, Negative-QTOF | splash10-0fb9-3900000000-68dc3ff41a2d9f169d41 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl cinnamate 10V, Negative-QTOF | splash10-0udi-0190000000-d8e847c45050a7352c86 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl cinnamate 20V, Negative-QTOF | splash10-0udi-3930000000-164d361ba715f8ce9613 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl cinnamate 40V, Negative-QTOF | splash10-0fb9-9800000000-a13ba6c2e0d7be73c23c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl cinnamate 10V, Positive-QTOF | splash10-0a4i-9470000000-1e4a99ea35c45b8e0053 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl cinnamate 20V, Positive-QTOF | splash10-0a4i-9300000000-fa99a6e5cb3c741fba60 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl cinnamate 40V, Positive-QTOF | splash10-0a4i-9100000000-d24b9d2a323987edfdbc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl cinnamate 10V, Positive-QTOF | splash10-053r-0910000000-a14957ec39570400c46f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl cinnamate 20V, Positive-QTOF | splash10-0ue9-3900000000-bf2e585638a67a2707aa | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isobutyl cinnamate 40V, Positive-QTOF | splash10-0udi-5900000000-c8a913c27cb30dbd0f97 | 2021-09-22 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
---|
Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
|
---|