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Showing NP-Card for (2,2-Diethoxyethyl)benzene (NP0338662)

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Record Information
Version2.0
Created at2024-09-11 16:48:44 UTC
Updated at2024-09-11 16:48:45 UTC
NP-MRD IDNP0338662
Secondary Accession NumbersNone
Natural Product Identification
Common Name(2,2-Diethoxyethyl)benzene
Description(2,2-Diethoxyethyl)benzene, also known as 1,1-diethoxy-2-phenylethane or alleglal, 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 (2,2-Diethoxyethyl)benzene is an extremely weak basic (essentially neutral) compound (based on its pKa) (2,2-Diethoxyethyl)benzene is a flavouring ingredient (2,2-Diethoxyethyl)benzene is a sweet, almond, and bluebell tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338662 ((2,2-Diethoxyethyl)benzene)


  Mrv1652307201900092D          

 14 14  0  0  0  0            999 V2000
    2.0329    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
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3D MOL for NP0338662 ((2,2-Diethoxyethyl)benzene)

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3D SDF for NP0338662 ((2,2-Diethoxyethyl)benzene)

  Mrv1652307201900092D          

 14 14  0  0  0  0            999 V2000
    2.0329    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9829    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7454    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 11  8  2  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13 12  1  0  0  0  0
 14  4  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338662

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(CC1=CC=CC=C1)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H18O2/c1-3-13-12(14-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3

> <INCHI_KEY>
FYERTDTXGGOMGT-UHFFFAOYSA-N

> <FORMULA>
C12H18O2

> <MOLECULAR_WEIGHT>
194.274

> <EXACT_MASS>
194.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_POLARIZABILITY>
22.430948792290508

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,2-diethoxyethyl)benzene

> <ALOGPS_LOGP>
2.57

> <JCHEM_LOGP>
2.9015007626666662

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.016382959163116

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
57.76880000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2,2-diethoxyethyl)benzene

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338662 ((2,2-Diethoxyethyl)benzene)
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PDB for NP0338662 ((2,2-Diethoxyethyl)benzene)
HEADER    PROTEIN                                 20-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUL-19         0                                  
HETATM    1  C   UNK     0       3.795   6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.725   4.826   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.955   6.160   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      13.035   8.827   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.265  10.161   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.265   7.494   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      10.725  10.161   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.725   7.494   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.415   8.827   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.955   8.827   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.645   7.494   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       6.105   7.494   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       8.415   6.160   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    4                                                            
CONECT    3    1   13                                                       
CONECT    4    2   14                                                       
CONECT    5    6    7                                                       
CONECT    6    5    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6   11                                                       
CONECT    9    7   11                                                       
CONECT   10   11   12                                                       
CONECT   11    8    9   10                                                  
CONECT   12   10   13   14                                                  
CONECT   13    3   12                                                       
CONECT   14    4   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

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3D PDB for NP0338662 ((2,2-Diethoxyethyl)benzene)
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SMILES for NP0338662 ((2,2-Diethoxyethyl)benzene)
CCOC(CC1=CC=CC=C1)OCC
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INCHI for NP0338662 ((2,2-Diethoxyethyl)benzene)
InChI=1S/C12H18O2/c1-3-13-12(14-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
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Synonyms
ValueSource
(2,2-Diethoxyethyl)benzene, 9ciHMDB
1,1-Diethoxy-2-phenylethaneHMDB
AlleglalHMDB
Di-et acetalHMDB
Phenyl acetaldehyde diethyl acetalHMDB
PhenylacetaldehydeHMDB
Chemical FormulaC12H18O2
Average Mass194.2740 Da
Monoisotopic Mass194.13068 Da
IUPAC Name(2,2-diethoxyethyl)benzene
Traditional Name(2,2-diethoxyethyl)benzene
CAS Registry NumberNot Available
SMILES
CCOC(CC1=CC=CC=C1)OCC
InChI Identifier
InChI=1S/C12H18O2/c1-3-13-12(14-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3
InChI KeyFYERTDTXGGOMGT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot 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.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives  
Alternative Parents
Substituents
  • Monocyclic benzene moiety
    • 

  • Acetal
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.57ALOGPS
logP2.9ChemAxon
logS-3.4ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity57.77 m³·mol⁻¹ChemAxon
Polarizability22.43 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0041610  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB021765  
KNApSAcK IDNot Available
Chemspider ID72775  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound80584  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available