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Showing NP-Card for 4,4-Dimethoxy-2-butanone (NP0336775)

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Record Information
Version2.0
Created at2024-09-11 07:46:32 UTC
Updated at2024-09-11 07:46:32 UTC
NP-MRD IDNP0336775
Secondary Accession NumbersNone
Natural Product Identification
Common Name4,4-Dimethoxy-2-butanone
Description4,4-Dimethoxy-2-butanone, also known as 3-oxobutanal dimethyl acetal or fema 3381, belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 4,4-Dimethoxy-2-butanone is an extremely weak basic (essentially neutral) compound (based on its pKa). 4,4-Dimethoxy-2-butanone is an alcoholic, bitter, and ethereal tasting compound. Outside of the human body,.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336775 (4,4-Dimethoxy-2-butanone)


  Mrv0541 05061307242D          

  9  8  0  0  0  0            999 V2000
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
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3D MOL for NP0336775 (4,4-Dimethoxy-2-butanone)

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3D SDF for NP0336775 (4,4-Dimethoxy-2-butanone)

  Mrv0541 05061307242D          

  9  8  0  0  0  0            999 V2000
    0.5230    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -2.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    0.5230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336775

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(CC(C)=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3

> <INCHI_KEY>
PJCCSZUMZMCWSX-UHFFFAOYSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
13.791965401605712

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,4-dimethoxybutan-2-one

> <ALOGPS_LOGP>
0.03

> <JCHEM_LOGP>
0.4480735643333332

> <ALOGPS_LOGS>
-0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.39619692619162

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9969606645456284

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
33.128699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.95e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-butanone, 4,4-dimethoxy-

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336775 (4,4-Dimethoxy-2-butanone)
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PDB for NP0336775 (4,4-Dimethoxy-2-butanone)
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       0.976   0.976   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.977  -4.414   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.311  -2.104   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.310   0.206   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.644  -2.104   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.644   0.976   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       3.644  -3.644   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       4.977  -1.334   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5    6                                                       
CONECT    5    1    4    7                                                  
CONECT    6    4    8    9                                                  
CONECT    7    5                                                            
CONECT    8    2    6                                                       
CONECT    9    3    6                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   16    0
END

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3D PDB for NP0336775 (4,4-Dimethoxy-2-butanone)
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SMILES for NP0336775 (4,4-Dimethoxy-2-butanone)
COC(CC(C)=O)OC
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INCHI for NP0336775 (4,4-Dimethoxy-2-butanone)
InChI=1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3
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Synonyms
ValueSource
1,1-Dimethoxy-3-butanoneHMDB
3-Ketobutyraldehyde dimethyl acetalHMDB
3-Ketobutyraldehyde dimethylacetalHMDB
3-Oxobutanal dimethyl acetalHMDB
3-Oxobutanal, dimethyl acetalHMDB
3-Oxobutyraldehyde 1-(dimethylacetal)HMDB
3-Oxobutyraldehyde dimethyl acetalHMDB
3-Oxobutyraldehyde dimethylacetalHMDB
4,4-Dimethoxy-2-butanone, 9ciHMDB
4,4-Dimethoxybutan-2-oneHMDB
4,4-DimethoxybutanoneHMDB
Acetoacetaldehyde 1-(dimethyl acetal)HMDB
Acetoacetaldehyde dimethyl acetalHMDB
Acetoacetaldehyde, 1-(dimethyl acetal)HMDB
Acetoacetaldehyde, 1-(dimethyl acetal) (6ci,7ci,8ci)HMDB
AcetylacetaldehyddimethylacetalHMDB
Acetylacetaldehyde dimethyl acetalHMDB
Acetylacetaldehyde dimethylacetalHMDB
beta -Oxobutyraldehyde dimethyl acetalHMDB
beta-Oxobutyraldehyde dimethyl acetalHMDB
BUTANAL,2-oxo,dimethyl acetalHMDB
FEMA 3381HMDB
Formylacetone dimethyl acetalHMDB
Chemical FormulaC6H12O3
Average Mass132.1577 Da
Monoisotopic Mass132.07864 Da
IUPAC Name4,4-dimethoxybutan-2-one
Traditional Name2-butanone, 4,4-dimethoxy-
CAS Registry NumberNot Available
SMILES
COC(CC(C)=O)OC
InChI Identifier
InChI=1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3
InChI KeyPJCCSZUMZMCWSX-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 ketones. These are organic compounds  in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentKetones  
Alternative Parents
Substituents
  • Ketone
    • 

  • Acetal
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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
logP0.03ALOGPS
logP0.45ChemAxon
logS-0.12ALOGPS
pKa (Strongest Acidic)17.4ChemAxon
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area35.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity33.13 m³·mol⁻¹ChemAxon
Polarizability13.79 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033851  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB012031  
KNApSAcK IDNot Available
Chemspider ID198921  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound228548  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available