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Showing metabocard for Acetaldehyde diisoamyl acetal (HMDB0032153)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:48:09 UTC
Update Date2023-02-21 17:21:41 UTC
HMDB IDHMDB0032153
Secondary Accession Numbers
  • HMDB32153
Metabolite Identification
Common NameAcetaldehyde diisoamyl acetal
DescriptionAcetaldehyde diisoamyl acetal, also known as 1,1-bis(isopentyloxy)-ethane or 1,1-di-3-methylbutoxyethane, belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups. Based on a literature review very few articles have been published on Acetaldehyde diisoamyl acetal.
Structure
Data?1677000101
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032153 (Acetaldehyde diisoamyl acetal)

 
  Mrv0541 02241220452D          

 14 13  0  0  0  0            999 V2000
    7.4250   -8.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -8.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -8.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -8.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -8.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -8.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -8.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -7.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -7.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -6.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -6.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -5.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -6.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
Download

3D MOL for HMDB0032153 (Acetaldehyde diisoamyl acetal)

HMDB0032153
     RDKit          3D
Acetaldehyde diisoamyl acetal
 40 39  0  0  0  0  0  0  0  0999 V2000
    4.8354    0.3828    1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    0.6365    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    1.6034   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -0.6675    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -0.3448   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -1.4710   -0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   -1.1861   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -1.4563   -2.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890   -1.8861   -0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -1.1185   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -0.1369    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306    0.6480    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    1.4282   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.1977    1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    1.3233    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -0.0039    2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -0.3835    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    1.1265    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788    2.2078   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506    2.3106    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    1.0500   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -1.3722    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -1.0956   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    0.0422    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.4398   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -0.1017   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -1.1167   -3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -0.9158   -3.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -2.5487   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -0.5545   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -1.8332    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.6608    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    0.6395    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    1.3894    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    0.8175   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    2.1512   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019    2.0596    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590   -0.7874    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005    0.4710    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480   -0.8884    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
M  END
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3D SDF for HMDB0032153 (Acetaldehyde diisoamyl acetal)

 
  Mrv0541 02241220452D          

 14 13  0  0  0  0            999 V2000
    7.4250   -8.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -8.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8539   -8.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5684   -8.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2829   -8.6036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -8.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -8.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1395   -7.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974   -7.3661    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -6.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7118   -6.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -5.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4263   -4.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408   -6.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032153

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCOC(C)OCCC(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3

> <INCHI_KEY>
LXKCTPBHCJDSKC-UHFFFAOYSA-N

> <FORMULA>
C12H26O2

> <MOLECULAR_WEIGHT>
202.3336

> <EXACT_MASS>
202.193280076

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
25.994297605431413

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane

> <ALOGPS_LOGP>
4.01

> <JCHEM_LOGP>
3.639043974666666

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.013964666522419

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
60.5522

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032153 (Acetaldehyde diisoamyl acetal)

HMDB0032153
     RDKit          3D
Acetaldehyde diisoamyl acetal
 40 39  0  0  0  0  0  0  0  0999 V2000
    4.8354    0.3828    1.7864 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5036    0.6365    1.1127 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7590    1.6034   -0.0234 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9087   -0.6675    0.5857 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5678   -0.3448   -0.0819 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9685   -1.4710   -0.5830 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2215   -1.1861   -1.1968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1399   -1.4563   -2.7081 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2890   -1.8861   -0.7139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3324   -1.1185   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0845   -0.1369    0.7762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3306    0.6480    1.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8659    1.4282   -0.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4018   -0.1977    1.7460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121    1.3233    1.7323 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7223   -0.0039    2.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3618   -0.3835    1.1620 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8169    1.1265    1.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8788    2.2078   -0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5506    2.3106    0.3461 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1044    1.0500   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8038   -1.3722    1.4144 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6308   -1.0956   -0.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9323    0.0422    0.7687 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7727    0.4398   -0.8334 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4213   -0.1017   -1.1306 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8304   -1.1167   -3.1224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9374   -0.9158   -3.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2336   -2.5487   -2.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8201   -0.5545   -1.1558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1481   -1.8332    0.0121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6931   -0.6608    1.6687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3326    0.6395    0.5053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0066    1.3894    1.9134 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2919    0.8175   -0.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1001    2.1512   -0.3912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7019    2.0596    0.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9590   -0.7874    0.9912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1005    0.4710    2.2909 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9480   -0.8884    2.5066 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  3 20  1  0
  3 21  1  0
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  7 26  1  0
  8 27  1  0
  8 28  1  0
  8 29  1  0
 10 30  1  0
 10 31  1  0
 11 32  1  0
 11 33  1  0
 12 34  1  0
 13 35  1  0
 13 36  1  0
 13 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
M  END
Download

PDB for HMDB0032153 (Acetaldehyde diisoamyl acetal)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE:                                                   
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      13.860 -16.060   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.194 -15.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      16.527 -16.060   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      17.861 -15.290   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      19.195 -16.060   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      20.528 -15.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      21.862 -16.060   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      15.194 -13.750   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      20.528 -13.750   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      21.862 -12.980   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      21.862 -11.440   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.196 -10.670   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      23.196  -9.130   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      24.529 -11.440   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6                                                            
CONECT    8    2                                                            
CONECT    9    6   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0032153 (Acetaldehyde diisoamyl acetal)

COMPND    HMDB0032153
HETATM    1  C1  UNL     1       4.835   0.383   1.786  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.504   0.636   1.113  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.759   1.603  -0.023  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.909  -0.668   0.586  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.568  -0.345  -0.082  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.968  -1.471  -0.583  1.00  0.00           O  
HETATM    7  C6  UNL     1      -0.221  -1.186  -1.197  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.140  -1.456  -2.708  1.00  0.00           C  
HETATM    9  O2  UNL     1      -1.289  -1.886  -0.714  1.00  0.00           O  
HETATM   10  C8  UNL     1      -2.332  -1.118  -0.315  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.084  -0.137   0.776  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.331   0.648   1.145  1.00  0.00           C  
HETATM   13  C11 UNL     1      -3.866   1.428  -0.021  1.00  0.00           C  
HETATM   14  C12 UNL     1      -4.402  -0.198   1.746  1.00  0.00           C  
HETATM   15  H1  UNL     1       5.412   1.323   1.732  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.722  -0.004   2.817  1.00  0.00           H  
HETATM   17  H3  UNL     1       5.362  -0.384   1.162  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.817   1.127   1.819  1.00  0.00           H  
HETATM   19  H5  UNL     1       2.879   2.208  -0.275  1.00  0.00           H  
HETATM   20  H6  UNL     1       4.551   2.311   0.346  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.104   1.050  -0.922  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.804  -1.372   1.414  1.00  0.00           H  
HETATM   23  H9  UNL     1       3.631  -1.096  -0.139  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.932   0.042   0.769  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.773   0.440  -0.833  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.421  -0.102  -1.131  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.830  -1.117  -3.122  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.937  -0.916  -3.254  1.00  0.00           H  
HETATM   29  H15 UNL     1      -0.234  -2.549  -2.912  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.820  -0.555  -1.156  1.00  0.00           H  
HETATM   31  H17 UNL     1      -3.148  -1.833   0.012  1.00  0.00           H  
HETATM   32  H18 UNL     1      -1.693  -0.661   1.669  1.00  0.00           H  
HETATM   33  H19 UNL     1      -1.333   0.639   0.505  1.00  0.00           H  
HETATM   34  H20 UNL     1      -3.007   1.389   1.913  1.00  0.00           H  
HETATM   35  H21 UNL     1      -4.292   0.817  -0.822  1.00  0.00           H  
HETATM   36  H22 UNL     1      -3.100   2.151  -0.391  1.00  0.00           H  
HETATM   37  H23 UNL     1      -4.702   2.060   0.373  1.00  0.00           H  
HETATM   38  H24 UNL     1      -4.959  -0.787   0.991  1.00  0.00           H  
HETATM   39  H25 UNL     1      -5.101   0.471   2.291  1.00  0.00           H  
HETATM   40  H26 UNL     1      -3.948  -0.888   2.507  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    4   18
CONECT    3   19   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7
CONECT    7    8    9   26
CONECT    8   27   28   29
CONECT    9   10
CONECT   10   11   30   31
CONECT   11   12   32   33
CONECT   12   13   14   34
CONECT   13   35   36   37
CONECT   14   38   39   40
END
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SMILES for HMDB0032153 (Acetaldehyde diisoamyl acetal)

CC(C)CCOC(C)OCCC(C)C
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INCHI for HMDB0032153 (Acetaldehyde diisoamyl acetal)

InChI=1S/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1,1-Bis(isopentyloxy)-ethaneHMDB
1,1-Bis(isopentyloxy)ethaneHMDB
1,1-Di-3-methylbutoxyethaneHMDB
3-Methyl-1-[1-(3-methylbutoxy)ethoxy]-butaneHMDB
Acetaldehyde, diisopentyl acetal (6ci,7ci,8ci)HMDB
Butane, 1,1'-[ethylidenebis(oxy)]bis[3-methyl- (9ci)HMDB
Chemical FormulaC12H26O2
Average Molecular Weight202.3336
Monoisotopic Molecular Weight202.193280076
IUPAC Name3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane
Traditional Name3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane
CAS Registry Number13002-09-0
SMILES
CC(C)CCOC(C)OCCC(C)C
InChI Identifier
InChI=1S/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3
InChI KeyLXKCTPBHCJDSKC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 ( R' not Hydrogen) and thus diethers of geminal diols. Originally, the term was confined to derivatives of aldehydes (one R = H), but it now applies equally to derivatives of ketones (neither R = H ). Mixed acetals have different R' groups.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassEthers
Direct ParentAcetals
Alternative Parents
Substituents
  • Acetal
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point210.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility16.19 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.767 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.062 g/LALOGPS
logP4.01ALOGPS
logP3.64ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity60.55 m³·mol⁻¹ChemAxon
Polarizability25.99 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+149.70831661259
DarkChem[M-H]-145.57931661259
DeepCCS[M+H]+155.41130932474
DeepCCS[M-H]-152.70230932474
DeepCCS[M-2H]-188.6130932474
DeepCCS[M+Na]+164.02630932474
AllCCS[M+H]+153.032859911
AllCCS[M+H-H2O]+149.632859911
AllCCS[M+NH4]+156.232859911
AllCCS[M+Na]+157.132859911
AllCCS[M-H]-153.332859911
AllCCS[M+Na-2H]-155.032859911
AllCCS[M+HCOO]-157.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Acetaldehyde diisoamyl acetalCC(C)CCOC(C)OCCC(C)C1297.9Standard polar33892256
Acetaldehyde diisoamyl acetalCC(C)CCOC(C)OCCC(C)C1210.0Standard non polar33892256
Acetaldehyde diisoamyl acetalCC(C)CCOC(C)OCCC(C)C1182.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Acetaldehyde diisoamyl acetal EI-B (Non-derivatized)splash10-00dl-9200000000-e100a89de7c6765546082017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Acetaldehyde diisoamyl acetal EI-B (Non-derivatized)splash10-00dl-9200000000-e100a89de7c6765546082018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetaldehyde diisoamyl acetal GC-MS (Non-derivatized) - 70eV, Positivesplash10-01bc-9700000000-6c30f1b66283cfa66e2b2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetaldehyde diisoamyl acetal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Acetaldehyde diisoamyl acetal GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 10V, Positive-QTOFsplash10-0udi-4290000000-fceb3a6cad1d659515152016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 20V, Positive-QTOFsplash10-00di-9110000000-f70d54e12befe104c3c62016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 40V, Positive-QTOFsplash10-05fr-9000000000-f010381821fd267cd51c2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 10V, Negative-QTOFsplash10-0udi-3490000000-a2c24dae87cee9c26b992016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 20V, Negative-QTOFsplash10-0kai-8930000000-82f69b7652f70b50a6c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 40V, Negative-QTOFsplash10-0bt9-9100000000-3ea51290c8973fb8a7c32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 10V, Negative-QTOFsplash10-0udi-6690000000-3924883010a4e96a28bf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 20V, Negative-QTOFsplash10-0006-9100000000-9975cf82f25916b19ff82021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 40V, Negative-QTOFsplash10-03di-9000000000-8a324eeed428ad2399ac2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 10V, Positive-QTOFsplash10-00di-9320000000-12cba418efce841a8f652021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 20V, Positive-QTOFsplash10-00di-9200000000-f56ba0c7b16a6df192ae2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Acetaldehyde diisoamyl acetal 40V, Positive-QTOFsplash10-0596-9000000000-c9d7d977234078d4f3f42021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB008882
KNApSAcK IDNot Available
Chemspider ID74912
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound83036
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1408161
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .