Record Information |
---|
Version | 1.0 |
---|
Creation date | 2010-04-08 22:15:42 UTC |
---|
Update date | 2018-05-29 01:51:19 UTC |
---|
Primary ID | FDB021445 |
---|
Secondary Accession Numbers | Not Available |
---|
Chemical Information |
---|
FooDB Name | 3-Benzyl-4-heptanone |
---|
Description | 3-Benzyl-4-heptanone belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 3-Benzyl-4-heptanone is a berry, fruity, and herbal tasting compound. Based on a literature review very few articles have been published on 3-Benzyl-4-heptanone. |
---|
CAS Number | 7492-37-7 |
---|
Structure | |
---|
Synonyms | Synonym | Source |
---|
1-Benzyl dipropyl ketone | HMDB | 1-Benzyldipropyl ketone | HMDB | 3-(Phenylmethyl)-4-heptanone | HMDB | 3-(Phenylmethyl)-4-heptanone, 9ci | HMDB | 3-(Phenylmethyl)heptan-4-one | HMDB | 4-Heptanone, 3-benzyl- (8ci) | HMDB | Benzyl dipropyl ketone | HMDB | Benzyl dipropyl ketone (incorr.) | HMDB | FEMA 2146 | HMDB | Morellone | HMDB | 3-(Phenylmethyl)-4-heptanone, 9CI | db_source | 4-Heptanone, 3-(phenylmethyl)- | biospider | 4-Heptanone, 3-benzyl- | biospider | 4-Heptanone, 3-benzyl- (8CI) | biospider |
|
---|
Predicted Properties | |
---|
Chemical Formula | C14H20O |
---|
IUPAC name | 3-benzylheptan-4-one |
---|
InChI Identifier | InChI=1S/C14H20O/c1-3-8-14(15)13(4-2)11-12-9-6-5-7-10-12/h5-7,9-10,13H,3-4,8,11H2,1-2H3 |
---|
InChI Key | CGTCWTIGDNJZOX-UHFFFAOYSA-N |
---|
Isomeric SMILES | CCCC(=O)C(CC)CC1=CC=CC=C1 |
---|
Average Molecular Weight | 204.308 |
---|
Monoisotopic Molecular Weight | 204.151415262 |
---|
Classification |
---|
Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Not Available |
---|
Direct Parent | Benzene and substituted derivatives |
---|
Alternative Parents | |
---|
Substituents | - Monocyclic benzene moiety
- Ketone
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Ontology |
---|
|
Disposition | Biological location: Source: |
---|
Role | Industrial application: Biological role: |
---|
Physico-Chemical Properties |
---|
Physico-Chemical Properties - Experimental | Property | Value | Reference |
---|
Physical state | Not Available | |
---|
Physical Description | Not Available | |
---|
Mass Composition | C 82.30%; H 9.87%; O 7.83% | DFC |
---|
Melting Point | Not Available | |
---|
Boiling Point | Not Available | |
---|
Experimental Water Solubility | Not Available | |
---|
Experimental logP | Not Available | |
---|
Experimental pKa | Not Available | |
---|
Isoelectric point | Not Available | |
---|
Charge | Not Available | |
---|
Optical Rotation | Not Available | |
---|
Spectroscopic UV Data | Not Available | |
---|
Density | Not Available | |
---|
Refractive Index | Not Available | |
---|
|
---|
Spectra |
---|
Spectra | |
---|
EI-MS/GC-MS | Type | Description | Splash Key | View |
---|
Predicted GC-MS | 3-Benzyl-4-heptanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-007o-9600000000-a2ff3d779af52ffa197f | Spectrum | Predicted GC-MS | 3-Benzyl-4-heptanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
|
---|
MS/MS | Type | Description | Splash Key | View |
---|
Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-1590000000-b0e333add4b5b507d0e2 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-08fu-7910000000-5093e78e089da4487dc0 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-d91f2deabaddab329295 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0190000000-4e7721157d4c2be98cd9 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-4690000000-d3e0c260d0276f4cae78 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00lu-9600000000-a977d1f6dfc3d6089778 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0006-9410000000-238d2eb3473f44893960 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-28468d34ae0768621de2 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-877933e19b03edd34493 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0090000000-1a0897f42a889a18c3dd | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0ugl-7940000000-3e00f4179ebc3c0235ee | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-5d4595b3671c32459166 | 2021-09-22 | View Spectrum |
|
---|
NMR | Not Available |
---|
External Links |
---|
ChemSpider ID | 4576426 |
---|
ChEMBL ID | Not Available |
---|
KEGG Compound ID | Not Available |
---|
Pubchem Compound ID | 5463905 |
---|
Pubchem Substance ID | Not Available |
---|
ChEBI ID | Not Available |
---|
Phenol-Explorer ID | Not Available |
---|
DrugBank ID | Not Available |
---|
HMDB ID | HMDB41482 |
---|
CRC / DFC (Dictionary of Food Compounds) ID | NVM06-P:NVM06-P |
---|
EAFUS ID | 321 |
---|
Dr. Duke ID | Not Available |
---|
BIGG ID | Not Available |
---|
KNApSAcK ID | Not Available |
---|
HET ID | Not Available |
---|
Food Biomarker Ontology | Not Available |
---|
VMH ID | Not Available |
---|
Flavornet ID | Not Available |
---|
GoodScent ID | rw1011781 |
---|
SuperScent ID | Not Available |
---|
Wikipedia ID | Not Available |
---|
Phenol-Explorer Metabolite ID | Not Available |
---|
Duplicate IDS | Not Available |
---|
Old DFC IDS | Not Available |
---|
Associated Foods |
---|
Food | Content Range | Average | Reference |
---|
Food | | | Reference |
---|
|
Biological Effects and Interactions |
---|
Health Effects / Bioactivities | Not Available |
---|
Enzymes | Not Available |
---|
Pathways | Not Available |
---|
Metabolism | Not Available |
---|
Biosynthesis | Not Available |
---|
Organoleptic Properties |
---|
Flavours | Flavor | Citations |
---|
fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| berry |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| woody |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| herbal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| mint |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| plum |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
|
|
---|
Files |
---|
MSDS | Not Available |
---|
References |
---|
Synthesis Reference | Not Available |
---|
General Reference | Not Available |
---|
Content Reference | |
---|