Hmdb loader

Showing metabocard for 7,7-Diethoxy-3-heptene (HMDB0038267)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 23:33:09 UTC
Update Date2023-02-21 17:26:25 UTC
HMDB IDHMDB0038267
Secondary Accession Numbers
  • HMDB38267
Metabolite Identification
Common Name7,7-Diethoxy-3-heptene
Description7,7-Diethoxy-3-heptene, also known as cis-4-heptenal diethyl acetal, is a member of the class of compounds known as acetals. Acetals are compounds having the structure R2C(OR')2 (R' is not hydrogen) and are 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. 7,7-Diethoxy-3-heptene is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). 7,7-Diethoxy-3-heptene is a flavouring ingredient used to impart cream or butter-like flavour (FEMA 3349), and it is used as a food additive (EAFUS: Everything Added to Food in the United States).
Structure
Data?1677000385
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0038267 (7,7-Diethoxy-3-heptene)


  Mrv1652304041819142D          

 13 12  0  0  0  0            999 V2000
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0038267 (7,7-Diethoxy-3-heptene)

HMDB0038267
     RDKit          3D
7,7-Diethoxy-3-heptene
 35 34  0  0  0  0  0  0  0  0999 V2000
    4.8788    0.8313    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    0.3522   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -1.0250    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -1.4646    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007   -0.5926    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.0262   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -0.1056   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    1.1956   -0.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    2.1173    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.2669    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -0.6221   -1.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -1.0793   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109   -1.6395   -1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728    0.0666    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013    1.8194    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    0.9623    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    1.0902   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850    0.3236   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894   -1.7654    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -2.5160    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    0.4815    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -0.6956    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.9776   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -2.0520   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.1924    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    3.1284   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    1.8019    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    3.2988    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300    2.0992   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    1.5579    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -0.3182   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -1.9394   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -2.7371   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194   -1.1593   -2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937   -1.4852   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

3D SDF for HMDB0038267 (7,7-Diethoxy-3-heptene)


  Mrv1652304041819142D          

 13 12  0  0  0  0            999 V2000
    3.3000   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  5  1  0  0  0  0
 12 11  1  0  0  0  0
 13  6  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0038267

> <DATABASE_NAME>
hmdb

> <SMILES>
CCOC(CC\C=C/CC)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C11H22O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7-

> <INCHI_KEY>
BOALWZNGHWYCRG-FPLPWBNLSA-N

> <FORMULA>
C11H22O2

> <MOLECULAR_WEIGHT>
186.2912

> <EXACT_MASS>
186.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
23.17664742550055

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3Z)-7,7-diethoxyhept-3-ene

> <ALOGPS_LOGP>
3.52

> <JCHEM_LOGP>
3.1840497933333336

> <ALOGPS_LOGS>
-3.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.014054151169007

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
57.19440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.78e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3Z)-7,7-diethoxyhept-3-ene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0038267 (7,7-Diethoxy-3-heptene)

HMDB0038267
     RDKit          3D
7,7-Diethoxy-3-heptene
 35 34  0  0  0  0  0  0  0  0999 V2000
    4.8788    0.8313    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8842    0.3522   -0.1743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4822   -1.0250    0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2746   -1.4646    0.3753 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007   -0.5926    0.3797 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0700   -1.0262   -0.6650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -0.1056   -0.6364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585    1.1956   -0.8927 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1068    2.1173    0.0779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5261    2.2669    0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -0.6221   -1.4935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -1.0793   -0.7962 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3109   -1.6395   -1.6948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6728    0.0666    1.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3013    1.8194    0.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3900    0.9623    1.8686 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0890    1.0902   -0.1936 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4850    0.3236   -1.1161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2894   -1.7654    0.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -2.5160    0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2922    0.4815    0.2854 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5412   -0.6956    1.3579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5857   -0.9776   -1.6351 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2798   -2.0520   -0.4299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5674   -0.1924    0.3892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137    3.1284   -0.1442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5357    1.8019    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7181    3.2988    0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2300    2.0992   -0.3426 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661    1.5579    1.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6013   -0.3182   -0.1103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8756   -1.9394   -0.1632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2126   -2.7371   -1.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3194   -1.1593   -2.6962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2937   -1.4852   -1.1748 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  7 11  1  0
 11 12  1  0
 12 13  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  6 23  1  0
  6 24  1  0
  7 25  1  0
  9 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 12 31  1  0
 12 32  1  0
 13 33  1  0
 13 34  1  0
 13 35  1  0
M  END
Download

PDB for HMDB0038267 (7,7-Diethoxy-3-heptene)

HEADER    PROTEIN                                 04-APR-18   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-APR-18         0                                  
HETATM    1  C   UNK     0       6.160  -5.335   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540  -5.335   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.390  -4.001   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.770  -4.001   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       3.080  -2.667   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.540  -2.667   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.770  -4.001   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       0.770  -1.334   0.000  0.00  0.00           O+0
CONECT    1    4                                                            
CONECT    2    5                                                            
CONECT    3    6                                                            
CONECT    4    1    7                                                       
CONECT    5    2   12                                                       
CONECT    6    3   13                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12    5   11                                                       
CONECT   13    6   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
Download

3D PDB for HMDB0038267 (7,7-Diethoxy-3-heptene)

COMPND    HMDB0038267
HETATM    1  C1  UNL     1       4.879   0.831   0.889  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.884   0.352  -0.174  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.482  -1.025   0.130  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.275  -1.465   0.375  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.101  -0.593   0.380  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.070  -1.026  -0.665  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.160  -0.106  -0.636  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.858   1.196  -0.893  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.107   2.117   0.078  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.526   2.267   0.513  1.00  0.00           C  
HETATM   11  O2  UNL     1      -2.142  -0.622  -1.494  1.00  0.00           O  
HETATM   12  C10 UNL     1      -3.244  -1.079  -0.796  1.00  0.00           C  
HETATM   13  C11 UNL     1      -4.311  -1.640  -1.695  1.00  0.00           C  
HETATM   14  H1  UNL     1       5.673   0.067   1.000  1.00  0.00           H  
HETATM   15  H2  UNL     1       5.301   1.819   0.612  1.00  0.00           H  
HETATM   16  H3  UNL     1       4.390   0.962   1.869  1.00  0.00           H  
HETATM   17  H4  UNL     1       3.089   1.090  -0.194  1.00  0.00           H  
HETATM   18  H5  UNL     1       4.485   0.324  -1.116  1.00  0.00           H  
HETATM   19  H6  UNL     1       4.289  -1.765   0.152  1.00  0.00           H  
HETATM   20  H7  UNL     1       2.125  -2.516   0.586  1.00  0.00           H  
HETATM   21  H8  UNL     1       1.292   0.482   0.285  1.00  0.00           H  
HETATM   22  H9  UNL     1       0.541  -0.696   1.358  1.00  0.00           H  
HETATM   23  H10 UNL     1       0.586  -0.978  -1.635  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.280  -2.052  -0.430  1.00  0.00           H  
HETATM   25  H12 UNL     1      -1.567  -0.192   0.389  1.00  0.00           H  
HETATM   26  H13 UNL     1      -0.714   3.128  -0.144  1.00  0.00           H  
HETATM   27  H14 UNL     1      -0.536   1.802   1.001  1.00  0.00           H  
HETATM   28  H15 UNL     1      -2.718   3.299   0.873  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.230   2.099  -0.343  1.00  0.00           H  
HETATM   30  H17 UNL     1      -2.766   1.558   1.334  1.00  0.00           H  
HETATM   31  H18 UNL     1      -3.601  -0.318  -0.110  1.00  0.00           H  
HETATM   32  H19 UNL     1      -2.876  -1.939  -0.163  1.00  0.00           H  
HETATM   33  H20 UNL     1      -4.213  -2.737  -1.831  1.00  0.00           H  
HETATM   34  H21 UNL     1      -4.319  -1.159  -2.696  1.00  0.00           H  
HETATM   35  H22 UNL     1      -5.294  -1.485  -1.175  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3   17   18
CONECT    3    4    4   19
CONECT    4    5   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   11   25
CONECT    8    9
CONECT    9   10   26   27
CONECT   10   28   29   30
CONECT   11   12
CONECT   12   13   31   32
CONECT   13   33   34   35
END
Download

SMILES for HMDB0038267 (7,7-Diethoxy-3-heptene)

CCOC(CC\C=C/CC)OCC
Download

INCHI for HMDB0038267 (7,7-Diethoxy-3-heptene)

InChI=1S/C11H22O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7-
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
cis-4-HEPTENAL diethyl acetalHMDB
FEMA 3349HMDB
(3Z)-7,7-Diethoxy-3-hepteneHMDB
(Z)-7,7-Diethoxy-3-hepteneHMDB
4-Heptenal diethyl acetalHMDB
Chemical FormulaC11H22O2
Average Molecular Weight186.2912
Monoisotopic Molecular Weight186.161979948
IUPAC Name(3Z)-7,7-diethoxyhept-3-ene
Traditional Name(3Z)-7,7-diethoxyhept-3-ene
CAS Registry Number18492-65-4
SMILES
CCOC(CC\C=C/CC)OCC
InChI Identifier
InChI=1S/C11H22O2/c1-4-7-8-9-10-11(12-5-2)13-6-3/h7-8,11H,4-6,9-10H2,1-3H3/b8-7-
InChI KeyBOALWZNGHWYCRG-FPLPWBNLSA-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
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point93.00 °C. @ 15.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.253 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.088 g/LALOGPS
logP3.52ALOGPS
logP3.18ChemAxon
logS-3.3ALOGPS
pKa (Strongest Basic)-4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area18.46 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity57.19 m³·mol⁻¹ChemAxon
Polarizability23.18 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]+146.36831661259
DarkChem[M-H]-143.99331661259
DeepCCS[M+H]+146.2630932474
DeepCCS[M-H]-143.64830932474
DeepCCS[M-2H]-179.77430932474
DeepCCS[M+Na]+155.16530932474
AllCCS[M+H]+148.632859911
AllCCS[M+H-H2O]+144.932859911
AllCCS[M+NH4]+152.232859911
AllCCS[M+Na]+153.232859911
AllCCS[M-H]-149.132859911
AllCCS[M+Na-2H]-150.832859911
AllCCS[M+HCOO]-152.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
7,7-Diethoxy-3-hepteneCCOC(CC\C=C/CC)OCC1334.8Standard polar33892256
7,7-Diethoxy-3-hepteneCCOC(CC\C=C/CC)OCC1189.9Standard non polar33892256
7,7-Diethoxy-3-hepteneCCOC(CC\C=C/CC)OCC1196.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 7,7-Diethoxy-3-heptene EI-B (Non-derivatized)splash10-0fba-9100000000-cf38b6f752351324c1392017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 7,7-Diethoxy-3-heptene EI-B (Non-derivatized)splash10-0fba-9100000000-cf38b6f752351324c1392018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,7-Diethoxy-3-heptene GC-MS (Non-derivatized) - 70eV, Positivesplash10-00lr-9400000000-456cfc16550e4acf57312017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 7,7-Diethoxy-3-heptene 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 - 7,7-Diethoxy-3-heptene 10V, Positive-QTOFsplash10-000i-2900000000-4ee287e6d1899095f6532016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 20V, Positive-QTOFsplash10-0002-9300000000-dcf57e82fb680529199d2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 40V, Positive-QTOFsplash10-052f-9000000000-c960e18c78a1e31badec2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 10V, Negative-QTOFsplash10-000i-1900000000-b51b68c672d2ad4ae7f42016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 20V, Negative-QTOFsplash10-000i-5900000000-c483b4624d2234e601a32016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 40V, Negative-QTOFsplash10-022a-9400000000-2bf7204d2849e51774b72016-08-04Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 10V, Negative-QTOFsplash10-000i-2900000000-5d822069eae7e25eb1832021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 20V, Negative-QTOFsplash10-0007-9700000000-181135c2709aef6ef1702021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 40V, Negative-QTOFsplash10-03fr-6900000000-0b632fe5c3a54da3b39f2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 10V, Positive-QTOFsplash10-0005-9300000000-3a42af202bd75961f84d2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 20V, Positive-QTOFsplash10-000b-9000000000-c9ddd7dc5a71093714402021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 7,7-Diethoxy-3-heptene 40V, Positive-QTOFsplash10-052e-9000000000-bb897b6d5a2753b8594d2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
  • 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 IDFDB017563
KNApSAcK IDNot Available
Chemspider ID4520451
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound5369371
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1025701
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .