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Showing metabocard for 5-Methylhexyl acetate (HMDB0032406)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:38 UTC
Update Date2023-02-21 17:22:05 UTC
HMDB IDHMDB0032406
Secondary Accession Numbers
  • HMDB32406
Metabolite Identification
Common Name5-Methylhexyl acetate
Description5-Methylhexyl acetate belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Based on a literature review very few articles have been published on 5-Methylhexyl acetate.
Structure
Data?1677000125
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0032406 (5-Methylhexyl acetate)


  Mrv0541 05061306302D          

 11 10  0  0  0  0            999 V2000
    5.8263   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    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
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  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
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
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3D MOL for HMDB0032406 (5-Methylhexyl acetate)

HMDB0032406
     RDKit          3D
5-Methylhexyl acetate
 29 28  0  0  0  0  0  0  0  0999 V2000
    5.0738    1.1015    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.1022    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -0.9095    1.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    0.2095    0.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -0.7660    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.3091   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -1.2885   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -0.8379   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    0.4800   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058    0.7911   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    0.4430    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    0.7919   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    1.1212    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    2.1091    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -0.9756    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -1.7207    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    0.6682    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660   -0.2318   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -2.2621   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -1.4474    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   -0.7073   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -1.6005   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197    1.2940   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941   -0.0208   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    0.8603   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    1.7778   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -0.6003    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    1.1577    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    0.7699    1.0993 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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3D SDF for HMDB0032406 (5-Methylhexyl acetate)


  Mrv0541 05061306302D          

 11 10  0  0  0  0            999 V2000
    5.8263   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    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
    0.8250    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  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
 10  9  2  0  0  0  0
 11  7  1  0  0  0  0
 11  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0032406

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)CCCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H18O2/c1-8(2)6-4-5-7-11-9(3)10/h8H,4-7H2,1-3H3

> <INCHI_KEY>
OOYBITFWBADNKC-UHFFFAOYSA-N

> <FORMULA>
C9H18O2

> <MOLECULAR_WEIGHT>
158.238

> <EXACT_MASS>
158.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
19.40075028710661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-methylhexyl acetate

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
2.422603782666666

> <ALOGPS_LOGS>
-2.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.993812179312913

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
45.037000000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-methylhexyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0032406 (5-Methylhexyl acetate)

HMDB0032406
     RDKit          3D
5-Methylhexyl acetate
 29 28  0  0  0  0  0  0  0  0999 V2000
    5.0738    1.1015    0.7289 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9944    0.1022    0.8947 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2402   -0.9095    1.6004 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7471    0.2095    0.3289 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7362   -0.7660    0.5079 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5064   -0.3091   -0.2607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6275   -1.2885   -0.1289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8323   -0.8379   -0.8852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3812    0.4800   -0.4430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058    0.7911   -1.3145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8304    0.4430    1.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6618    0.7919   -0.1761 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7704    1.1212    1.5883 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6299    2.1091    0.5971 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5186   -0.9756    1.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0789   -1.7207    0.0473 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1776    0.6682    0.1135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7660   -0.2318   -1.3361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2974   -2.2621   -0.5394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8954   -1.4474    0.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5103   -0.7073   -1.9600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6330   -1.6005   -0.8367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6197    1.2940   -0.6079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7941   -0.0208   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5227    0.8603   -0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5022    1.7778   -1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7270   -0.6003    1.3506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2357    1.1577    1.6276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8868    0.7699    1.0993 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  5 15  1  0
  5 16  1  0
  6 17  1  0
  6 18  1  0
  7 19  1  0
  7 20  1  0
  8 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 10 25  1  0
 10 26  1  0
 11 27  1  0
 11 28  1  0
 11 29  1  0
M  END
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PDB for HMDB0032406 (5-Methylhexyl acetate)

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      10.876  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.542   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.206  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.541  -0.770   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.208  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.207   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.540   1.540   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       2.874  -0.770   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4    5    6                                                       
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5   11                                                       
CONECT    8    1    2    6                                                  
CONECT    9    3   10   11                                                  
CONECT   10    9                                                            
CONECT   11    7    9                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END
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3D PDB for HMDB0032406 (5-Methylhexyl acetate)

COMPND    HMDB0032406
HETATM    1  C1  UNL     1       5.074   1.101   0.729  1.00  0.00           C  
HETATM    2  C2  UNL     1       3.994   0.102   0.895  1.00  0.00           C  
HETATM    3  O1  UNL     1       4.240  -0.909   1.600  1.00  0.00           O  
HETATM    4  O2  UNL     1       2.747   0.209   0.329  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.736  -0.766   0.508  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.506  -0.309  -0.261  1.00  0.00           C  
HETATM    7  C5  UNL     1      -0.627  -1.288  -0.129  1.00  0.00           C  
HETATM    8  C6  UNL     1      -1.832  -0.838  -0.885  1.00  0.00           C  
HETATM    9  C7  UNL     1      -2.381   0.480  -0.443  1.00  0.00           C  
HETATM   10  C8  UNL     1      -3.606   0.791  -1.314  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.830   0.443   1.000  1.00  0.00           C  
HETATM   12  H1  UNL     1       5.662   0.792  -0.176  1.00  0.00           H  
HETATM   13  H2  UNL     1       5.770   1.121   1.588  1.00  0.00           H  
HETATM   14  H3  UNL     1       4.630   2.109   0.597  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.519  -0.976   1.556  1.00  0.00           H  
HETATM   16  H5  UNL     1       2.079  -1.721   0.047  1.00  0.00           H  
HETATM   17  H6  UNL     1       0.178   0.668   0.114  1.00  0.00           H  
HETATM   18  H7  UNL     1       0.766  -0.232  -1.336  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.297  -2.262  -0.539  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.895  -1.447   0.949  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.510  -0.707  -1.960  1.00  0.00           H  
HETATM   22  H11 UNL     1      -2.633  -1.601  -0.837  1.00  0.00           H  
HETATM   23  H12 UNL     1      -1.620   1.294  -0.608  1.00  0.00           H  
HETATM   24  H13 UNL     1      -3.794  -0.021  -2.046  1.00  0.00           H  
HETATM   25  H14 UNL     1      -4.523   0.860  -0.683  1.00  0.00           H  
HETATM   26  H15 UNL     1      -3.502   1.778  -1.808  1.00  0.00           H  
HETATM   27  H16 UNL     1      -2.727  -0.600   1.351  1.00  0.00           H  
HETATM   28  H17 UNL     1      -2.236   1.158   1.628  1.00  0.00           H  
HETATM   29  H18 UNL     1      -3.887   0.770   1.099  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    3    4
CONECT    4    5
CONECT    5    6   15   16
CONECT    6    7   17   18
CONECT    7    8   19   20
CONECT    8    9   21   22
CONECT    9   10   11   23
CONECT   10   24   25   26
CONECT   11   27   28   29
END
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SMILES for HMDB0032406 (5-Methylhexyl acetate)

CC(C)CCCCOC(C)=O
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INCHI for HMDB0032406 (5-Methylhexyl acetate)

InChI=1S/C9H18O2/c1-8(2)6-4-5-7-11-9(3)10/h8H,4-7H2,1-3H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
5-Methylhexyl acetic acidGenerator
Acetic acid, C6-8-branched alkyl estersHMDB
Chemical FormulaC9H18O2
Average Molecular Weight158.238
Monoisotopic Molecular Weight158.13067982
IUPAC Name5-methylhexyl acetate
Traditional Name5-methylhexyl acetate
CAS Registry Number90438-79-2
SMILES
CC(C)CCCCOC(C)=O
InChI Identifier
InChI=1S/C9H18O2/c1-8(2)6-4-5-7-11-9(3)10/h8H,4-7H2,1-3H3
InChI KeyOOYBITFWBADNKC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentCarboxylic acid esters
Alternative Parents
Substituents
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.17 g/LALOGPS
logP3.31ALOGPS
logP2.42ChemAxon
logS-3ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity45.04 m³·mol⁻¹ChemAxon
Polarizability19.4 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+137.02831661259
DarkChem[M-H]-134.05431661259
DeepCCS[M+H]+141.03830932474
DeepCCS[M-H]-138.33130932474
DeepCCS[M-2H]-174.93630932474
DeepCCS[M+Na]+150.12330932474
AllCCS[M+H]+138.832859911
AllCCS[M+H-H2O]+134.932859911
AllCCS[M+NH4]+142.532859911
AllCCS[M+Na]+143.532859911
AllCCS[M-H]-141.132859911
AllCCS[M+Na-2H]-143.232859911
AllCCS[M+HCOO]-145.732859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.6.26 minutes32390414
Predicted by Siyang on May 30, 202216.5853 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.57 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid27.2 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2273.5 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid545.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid204.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid347.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid292.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid708.9 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid729.0 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)134.5 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1394.3 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid484.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1560.4 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid464.3 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid410.8 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate451.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA478.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water14.7 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
5-Methylhexyl acetateCC(C)CCCCOC(C)=O1341.4Standard polar33892256
5-Methylhexyl acetateCC(C)CCCCOC(C)=O1078.0Standard non polar33892256
5-Methylhexyl acetateCC(C)CCCCOC(C)=O1096.4Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methylhexyl acetate GC-MS (Non-derivatized) - 70eV, Positivesplash10-0006-9000000000-3b61ccf6386d2e1a3ac62017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 5-Methylhexyl acetate 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 - 5-Methylhexyl acetate 10V, Positive-QTOFsplash10-0a4i-4900000000-deed1dbe053905a08bcc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 20V, Positive-QTOFsplash10-052b-9200000000-e9e583eaf4c3412e567f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 40V, Positive-QTOFsplash10-052f-9000000000-f099f07c1845c6d363aa2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 10V, Negative-QTOFsplash10-0a4i-5900000000-9d2002ea5b7daf62f8fb2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-97b8abb9dc9a3f32636c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-b588d58770a493d042a92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 10V, Positive-QTOFsplash10-0a4j-9000000000-86c294606f773915cc342021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 20V, Positive-QTOFsplash10-0a4i-9000000000-99278d4dba13d42cb3ae2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 40V, Positive-QTOFsplash10-0a5c-9000000000-157a0108af57dee42a062021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 10V, Negative-QTOFsplash10-014i-0900000000-79bd30fe771448dfe3b32021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 20V, Negative-QTOFsplash10-0a4i-9300000000-d264504115bf95a89bdb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 5-Methylhexyl acetate 40V, Negative-QTOFsplash10-0a4l-9000000000-a62b65fb1e134fb837a92021-09-22Wishart 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
  • 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 IDFDB009841
KNApSAcK IDNot Available
Chemspider ID11220157
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22182954
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .