NP-MRD: Showing NP-Card for dimethyl phenylethyl carbinyl acetate (NP0292885)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

2.0

Created at

2022-09-10 00:37:51 UTC

Updated at

2022-09-10 00:37:51 UTC

NP-MRD ID

NP0292885

Secondary Accession Numbers

None

Natural Product Identification

Common Name

dimethyl phenylethyl carbinyl acetate

Description

3-Acetoxy-3-methyl-1-phenylbutane, also known as 2-methyl-4-phenyl-2-butanyl acetate or dimethyl phenethyl carbinyl acetate, 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-Acetoxy-3-methyl-1-phenylbutane is an extremely weak basic (essentially neutral) compound (based on its pKa). 3-Acetoxy-3-methyl-1-phenylbutane is a sweet, balsam, and deep tasting compound. Outside of the human body,.

Structure

MOL 3D MOL SDF PDB SMILES InChI

     RDKit          3D

 33 33  0  0  0  0  0  0  0  0999 V2000
   -3.9401    2.2710    0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9325    1.2515   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4201    1.3780   -1.2803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5823    0.2155    0.7146 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6239   -0.7539    0.3309 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4821   -1.7390    1.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0456   -1.4336   -0.9303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -0.0497    0.2175 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8097   -1.0139   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0814   -0.3019   -0.2922 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.1967    0.8133 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    0.4715    0.7508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5481    1.0567   -0.4126 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7351    0.9655   -1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5366    0.3020   -1.4604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3047    2.8425   -0.5868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5620    2.9198    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8016    1.7034    0.6941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8345   -1.2613    2.2479 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9744   -2.6367    1.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4536   -1.9975    1.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3943   -1.1668   -1.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1249   -1.1983   -1.1478 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0138   -2.5416   -0.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.7573   -0.5239 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0412    0.3073    1.2512 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9288   -1.8362    0.5483 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5709   -1.4449   -1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211   -0.6378    1.7364 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7293    0.5195    1.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4997    1.5727   -0.4328 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1109    1.4443   -2.4305 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9093    0.2314   -2.3220 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  5  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  6 19  1  0
  6 20  1  0
  6 21  1  0
  7 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
  9 28  1  0
 11 29  1  0
 12 30  1  0
 13 31  1  0
 14 32  1  0
 15 33  1  0
M  END


  Mrv0541 05061307542D          

 15 15  0  0  0  0            999 V2000
   -0.7145    5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  2  0  0  0  0
 10  9  1  0  0  0  0
 11  1  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13  2  1  0  0  0  0
 13  3  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  2  0  0  0  0
 15 11  1  0  0  0  0
 15 13  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0292885

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC(C)(C)CCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3

> <INCHI_KEY>
ZXFNOEJFYLQUSB-UHFFFAOYSA-N

> <FORMULA>
C13H18O2

> <MOLECULAR_WEIGHT>
206.2808

> <EXACT_MASS>
206.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.788196326051512

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-4-phenylbutan-2-yl acetate

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
3.0774030220000004

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.010154457830088

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
60.4384

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-4-phenylbutan-2-yl acetate

> <JCHEM_VEBER_RULE>
1

$$$$

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -1.334  10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540   6.160   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.667   7.700   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       0.000   7.700   0.000  0.00  0.00           O+0
CONECT    1   11                                                            
CONECT    2   13                                                            
CONECT    3   13                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   12                                                       
CONECT    8    6   12                                                       
CONECT    9   10   12                                                       
CONECT   10    9   13                                                       
CONECT   11    1   14   15                                                  
CONECT   12    7    8    9                                                  
CONECT   13    2    3   10   15                                             
CONECT   14   11                                                            
CONECT   15   11   13                                                       
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

View in JSmol

Synonyms

Value	Source
1,1-Dimethyl-3-phenylpropan-1-yl acetate	HMDB
1,1-Dimethyl-3-phenylpropyl acetate	HMDB
2-Butanol, 2-methyl-4-phenyl-, acetate	HMDB
2-Methyl-4-phenyl-2-butanyl acetate	HMDB
2-Methyl-4-phenyl-2-butyl acetate	HMDB
Acetic acid, (1,1-dimethyl-3-phenylpropyl) ester	HMDB
alpha,alpha-Dimethylbenzenepropanol acetate	HMDB
alpha,alpha-Dimethylbenzenepropyl acetate	HMDB
Benzenepropanol, alpha,alpha-dimethyl-, 1-acetate	HMDB
Benzenepropanol, alpha,alpha-dimethyl-, acetate	HMDB
Centifolia	HMDB
Dimethyl phenethyl carbinyl acetate	HMDB
Dimethylphenethylcarbinyl acetate	HMDB
Dimethylphenylethylcarbinyl acetate	HMDB
Dmpec acetate	HMDB
FEMA 2735	HMDB
Phenyl-tert-amyl acetate	HMDB
Phenylethyl dimethyl carbinyl acetate	HMDB
2-Methyl-4-phenylbutan-2-yl acetic acid	Generator

Chemical Formula

C₁₃H₁₈O₂

Average Mass

206.2808 Da

Monoisotopic Mass

206.13068 Da

IUPAC Name

2-methyl-4-phenylbutan-2-yl acetate

Traditional Name

2-methyl-4-phenylbutan-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)OC(C)(C)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C13H18O2/c1-11(14)15-13(2,3)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3

InChI Key

ZXFNOEJFYLQUSB-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

Not Available

Chemical Taxonomy

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
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

Property	Value	Source
logP	3.81	ALOGPS
logP	3.08	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	60.44 m³·mol⁻¹	ChemAxon
Polarizability	23.79 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0034556

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB013068

KNApSAcK ID

Not Available

Chemspider ID

7351

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

7633

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for dimethyl phenylethyl carbinyl acetate (NP0292885)

MOL for NP0292885 (dimethyl phenylethyl carbinyl acetate)

3D MOL for NP0292885 (dimethyl phenylethyl carbinyl acetate)

3D SDF for NP0292885 (dimethyl phenylethyl carbinyl acetate)

3D-SDF for NP0292885 (dimethyl phenylethyl carbinyl acetate)

PDB for NP0292885 (dimethyl phenylethyl carbinyl acetate)

3D PDB for NP0292885 (dimethyl phenylethyl carbinyl acetate)

SMILES for NP0292885 (dimethyl phenylethyl carbinyl acetate)

INCHI for NP0292885 (dimethyl phenylethyl carbinyl acetate)

Structure for NP0292885 (dimethyl phenylethyl carbinyl acetate)

3D Structure for NP0292885 (dimethyl phenylethyl carbinyl acetate)