Record Information |
---|
Version | 2.0 |
---|
Created at | 2022-03-10 18:58:35 UTC |
---|
Updated at | 2022-03-10 22:20:33 UTC |
---|
NP-MRD ID | NP0045136 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | Dimethylbenzylcarbinyl acetate |
---|
Description | Dimethylbenzylcarbinyl acetate belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Dimethylbenzylcarbinyl acetate appears as a white to pale yellow crystalline solid. It is a sweet, berry, and floral tasting compound and it is used as a flavouring agent. It also has a floral, jasmine and rose-like odour and it is used in perfumery. Dimethylbenzylcarbinyl acetate has also been detected in the volatile fraction of Cannabis sativa samples obtained from police seizures (PMID: 26657499 ). |
---|
Structure | CC(=O)OC(C)(C)CC1=CC=CC=C1 InChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3 |
---|
Synonyms | Value | Source |
---|
2-Methyl-1-phenyl-2-propanyl acetic acid | Generator | 1,1-Dimethyl-2-phenylethyl acetate | HMDB | 2-Benzyl-2-propyl acetate | HMDB | alpha, alpha-Dimethylphenethyl alcohol, acetate | HMDB | alpha,alpha-Dimethylbenzeneethyl acetate | HMDB | alpha,alpha-Dimethylphenethyl acetate | HMDB | alpha,alpha-Dimethylphenethyl alcohol, acetate | HMDB | Benzeneethanol, alpha,alpha-dimethyl-, 1-acetate | HMDB | Benzeneethanol, alpha,alpha-dimethyl-, acetate | HMDB | Benzyl dimethyl carbinyl acetate | HMDB | Benzyldimethyl carbinyl acetate | HMDB | Benzyldimethylcarbinol acetate | HMDB | Benzyldimethylcarbinyl acetate | HMDB | Benzylpropyl acetate | HMDB | Dimethyl benzyl carbinyl acetate | HMDB | Dimethylbenzyl carbinol acetate | HMDB | Dimethylbenzylcarbinol acetate | HMDB | Dimethylbenzylcarbinyl acetate | HMDB | Dmbca | HMDB | FEMA 2392 | HMDB | Phenethyl alcohol, alpha,alpha-dimethyl-, acetate | HMDB | 2-Methyl-1-phenylpropan-2-yl acetic acid | Generator |
| Show more...
---|
Chemical Formula | C12H16O2 |
---|
Average Mass | 192.2542 Da |
---|
Monoisotopic Mass | 192.11503 Da |
---|
IUPAC Name | 2-methyl-1-phenylpropan-2-yl acetate |
---|
Traditional Name | 2-methyl-1-phenylpropan-2-yl acetate |
---|
CAS Registry Number | 151-05-3 |
---|
SMILES | CC(=O)OC(C)(C)CC1=CC=CC=C1 |
---|
InChI Identifier | InChI=1S/C12H16O2/c1-10(13)14-12(2,3)9-11-7-5-4-6-8-11/h4-8H,9H2,1-3H3 |
---|
InChI Key | FLUWAIIVLCVEKF-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available |
---|
Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Show more...
---|
Chemical Shift Submissions |
---|
|
| Not Available |
---|
Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Benzene and substituted derivatives |
---|
Sub Class | Phenylpropanes |
---|
Direct Parent | Phenylpropanes |
---|
Alternative Parents | |
---|
Substituents | - Phenylpropane
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental 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 |
|
---|
Predicted Properties | |
---|