Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-07 20:05:58 UTC |
---|
Updated at | 2022-09-07 20:05:58 UTC |
---|
NP-MRD ID | NP0255556 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | (1,1,3a,6,7-pentamethyl-3,4,5,6-tetrahydro-2h-inden-2-yl)methanol |
---|
Description | (1,1,3A,6,7-pentamethyl-2,3,3a,4,5,6-hexahydro-1H-inden-2-yl)methanol belongs to the class of organic compounds known as primary alcohols. (1,1,3a,6,7-pentamethyl-3,4,5,6-tetrahydro-2h-inden-2-yl)methanol is found in Ligusticum grayi. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl) (1,1,3a,6,7-pentamethyl-2,3,3a,4,5,6-hexahydro-1H-inden-2-yl)methanol is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | CC1CCC2(C)CC(CO)C(C)(C)C2=C1C InChI=1S/C15H26O/c1-10-6-7-15(5)8-12(9-16)14(3,4)13(15)11(10)2/h10,12,16H,6-9H2,1-5H3 |
---|
Synonyms | Not Available |
---|
Chemical Formula | C15H26O |
---|
Average Mass | 222.3720 Da |
---|
Monoisotopic Mass | 222.19837 Da |
---|
IUPAC Name | (1,1,3a,6,7-pentamethyl-2,3,3a,4,5,6-hexahydro-1H-inden-2-yl)methanol |
---|
Traditional Name | (1,1,3a,6,7-pentamethyl-3,4,5,6-tetrahydro-2H-inden-2-yl)methanol |
---|
CAS Registry Number | Not Available |
---|
SMILES | CC1CCC2(C)CC(CO)C(C)(C)C2=C1C |
---|
InChI Identifier | InChI=1S/C15H26O/c1-10-6-7-15(5)8-12(9-16)14(3,4)13(15)11(10)2/h10,12,16H,6-9H2,1-5H3 |
---|
InChI Key | CUFZOTYNOCYVBK-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, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). |
---|
Kingdom | Organic compounds |
---|
Super Class | Organic oxygen compounds |
---|
Class | Organooxygen compounds |
---|
Sub Class | Alcohols and polyols |
---|
Direct Parent | Primary alcohols |
---|
Alternative Parents | |
---|
Substituents | - Hydrocarbon derivative
- Primary alcohol
- Aliphatic homopolycyclic compound
|
---|
Molecular Framework | Aliphatic homopolycyclic 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 | |
---|