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Showing metabocard for Linalyl formate (HMDB0030424)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:36:42 UTC
Update Date2023-02-21 17:19:36 UTC
HMDB IDHMDB0030424
Secondary Accession Numbers
  • HMDB30424
Metabolite Identification
Common NameLinalyl formate
DescriptionLinalyl formate belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. Based on a literature review a significant number of articles have been published on Linalyl formate.
Structure
Data?1676999976
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0030424 (Linalyl formate)


  Mrv0541 05061305132D          

 13 12  0  0  0  0            999 V2000
    1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
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3D MOL for HMDB0030424 (Linalyl formate)

HMDB0030424
     RDKit          3D
Linalyl formate
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.2008    1.6485    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    0.8269    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    0.0970    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    0.6338   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096    0.4869   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595    0.1498    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    0.5921    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -0.2189   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -1.6954    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    0.3395   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -1.2662    0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -2.2206   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -1.8074   -1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    1.8470    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    2.1490    2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221    0.6769    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945    1.7505   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    0.3692   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    0.2945   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    0.1043   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    1.6070   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -0.9214    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    0.7935    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    1.6406   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091   -1.8742    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547   -2.2034   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -2.0584   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6916    0.9135    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956    1.0478   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664   -0.4085   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -3.2938   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  9 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
M  END
Download

3D SDF for HMDB0030424 (Linalyl formate)


  Mrv0541 05061305132D          

 13 12  0  0  0  0            999 V2000
    1.0461    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -1.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750   -0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    2.2539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  2  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  7  2  0  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030424

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3

> <INCHI_KEY>
JZOCDHMHLGUPFI-UHFFFAOYSA-N

> <FORMULA>
C11H18O2

> <MOLECULAR_WEIGHT>
182.2594

> <EXACT_MASS>
182.13067982

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.036204102721175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,7-dimethylocta-1,6-dien-3-yl formate

> <ALOGPS_LOGP>
3.74

> <JCHEM_LOGP>
3.039919155

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.844019984996853

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
54.8676

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,7-dimethylocta-1,6-dien-3-yl formate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0030424 (Linalyl formate)

HMDB0030424
     RDKit          3D
Linalyl formate
 31 30  0  0  0  0  0  0  0  0999 V2000
    3.2008    1.6485    1.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1793    0.8269    1.4250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8904    0.0970    0.1613 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8631    0.6338   -0.8888 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5096    0.4869   -0.2902 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5595    0.1498    0.7058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8646    0.5921    0.1237 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8623   -0.2189   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7887   -1.6954    0.1781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    0.3395   -0.6971 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0426   -1.2662    0.3905 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8432   -2.2206   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5109   -1.8074   -1.7347 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8992    1.8470    0.7592 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    2.1490    2.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5221    0.6769    2.2700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6945    1.7505   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9074    0.3692   -0.6604 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5219    0.2945   -1.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423    0.1043   -1.2875 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5154    1.6070   -0.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5786   -0.9214    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4047    0.7935    1.6101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9571    1.6406   -0.1000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8091   -1.8742    1.2722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6547   -2.2034   -0.2941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8255   -2.0584   -0.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6916    0.9135    0.0800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7956    1.0478   -1.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7664   -0.4085   -1.1441 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9702   -3.2938   -0.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  8 10  1  0
  3 11  1  0
 11 12  1  0
 12 13  2  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  6 22  1  0
  6 23  1  0
  7 24  1  0
  9 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
M  END
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PDB for HMDB0030424 (Linalyl formate)

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       1.953   4.207   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.390  -2.461   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080  -1.127   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.954   4.977   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.286   3.437   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.620   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       5.390   0.206   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.390   2.874   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.620   6.875   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.620  -1.127   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.620   4.207   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.850   8.208   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.850   5.541   0.000  0.00  0.00           O+0
CONECT    1    5                                                            
CONECT    2   10                                                            
CONECT    3   10                                                            
CONECT    4   11                                                            
CONECT    5    1   11                                                       
CONECT    6    7    8                                                       
CONECT    7    6   10                                                       
CONECT    8    6   11                                                       
CONECT    9   12   13                                                       
CONECT   10    2    3    7                                                  
CONECT   11    4    5    8   13                                             
CONECT   12    9                                                            
CONECT   13    9   11                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   24    0
END
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3D PDB for HMDB0030424 (Linalyl formate)

COMPND    HMDB0030424
HETATM    1  C1  UNL     1       3.201   1.648   1.561  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.179   0.827   1.425  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.890   0.097   0.161  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.863   0.634  -0.889  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.510   0.487  -0.290  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.560   0.150   0.706  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.865   0.592   0.124  1.00  0.00           C  
HETATM    8  C8  UNL     1      -2.862  -0.219  -0.115  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.789  -1.695   0.178  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.113   0.340  -0.697  1.00  0.00           C  
HETATM   11  O1  UNL     1       2.043  -1.266   0.390  1.00  0.00           O  
HETATM   12  C11 UNL     1       1.843  -2.221  -0.594  1.00  0.00           C  
HETATM   13  O2  UNL     1       1.511  -1.807  -1.735  1.00  0.00           O  
HETATM   14  H1  UNL     1       3.899   1.847   0.759  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.359   2.149   2.501  1.00  0.00           H  
HETATM   16  H3  UNL     1       1.522   0.677   2.270  1.00  0.00           H  
HETATM   17  H4  UNL     1       2.694   1.750  -0.884  1.00  0.00           H  
HETATM   18  H5  UNL     1       3.907   0.369  -0.660  1.00  0.00           H  
HETATM   19  H6  UNL     1       2.522   0.295  -1.887  1.00  0.00           H  
HETATM   20  H7  UNL     1       0.242   0.104  -1.287  1.00  0.00           H  
HETATM   21  H8  UNL     1       0.515   1.607  -0.389  1.00  0.00           H  
HETATM   22  H9  UNL     1      -0.579  -0.921   0.968  1.00  0.00           H  
HETATM   23  H10 UNL     1      -0.405   0.793   1.610  1.00  0.00           H  
HETATM   24  H11 UNL     1      -1.957   1.641  -0.100  1.00  0.00           H  
HETATM   25  H12 UNL     1      -2.809  -1.874   1.272  1.00  0.00           H  
HETATM   26  H13 UNL     1      -3.655  -2.203  -0.294  1.00  0.00           H  
HETATM   27  H14 UNL     1      -1.826  -2.058  -0.232  1.00  0.00           H  
HETATM   28  H15 UNL     1      -4.692   0.914   0.080  1.00  0.00           H  
HETATM   29  H16 UNL     1      -3.796   1.048  -1.502  1.00  0.00           H  
HETATM   30  H17 UNL     1      -4.766  -0.409  -1.144  1.00  0.00           H  
HETATM   31  H18 UNL     1       1.970  -3.294  -0.387  1.00  0.00           H  
CONECT    1    2    2   14   15
CONECT    2    3   16
CONECT    3    4    5   11
CONECT    4   17   18   19
CONECT    5    6   20   21
CONECT    6    7   22   23
CONECT    7    8    8   24
CONECT    8    9   10
CONECT    9   25   26   27
CONECT   10   28   29   30
CONECT   11   12
CONECT   12   13   13   31
END
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SMILES for HMDB0030424 (Linalyl formate)

CC(C)=CCCC(C)(OC=O)C=C
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INCHI for HMDB0030424 (Linalyl formate)

InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3
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Synonyms
ValueSource
Linalyl formic acidGenerator
1,6-Octadien-3-ol, 3,7-dimethyl-, 3-formateHMDB
1,6-Octadien-3-ol, 3,7-dimethyl-, formateHMDB
3,7-Dimethyl-1,6-octadien-3-ol formateHMDB
3,7-Dimethyl-1,6-octadien-3-yl formateHMDB, MeSH
FEMA 2642HMDB
Linalool formateHMDB
3,7-Dimethylocta-1,6-dien-3-yl formic acidGenerator
Linalyl formateMeSH
Chemical FormulaC11H18O2
Average Molecular Weight182.2594
Monoisotopic Molecular Weight182.13067982
IUPAC Name3,7-dimethylocta-1,6-dien-3-yl formate
Traditional Name3,7-dimethylocta-1,6-dien-3-yl formate
CAS Registry Number115-99-1
SMILES
CC(C)=CCCC(C)(OC=O)C=C
InChI Identifier
InChI=1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3
InChI KeyJZOCDHMHLGUPFI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAcyclic monoterpenoids
Alternative Parents
Substituents
  • Acyclic monoterpenoid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect
Organoleptic effect
Disposition
Biological locationRoute of exposureSource
Process
Naturally occurring process
Role
Biological roleIndustrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point100.00 to 103.00 °C. @ 10.00 mm HgThe Good Scents Company Information System
Water Solubility28.25 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.471 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.14 g/LALOGPS
logP3.74ALOGPS
logP3.04ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity54.87 m³·mol⁻¹ChemAxon
Polarizability21.04 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]+144.32431661259
DarkChem[M-H]-139.85731661259
DeepCCS[M+H]+142.05930932474
DeepCCS[M-H]-138.93430932474
DeepCCS[M-2H]-175.90930932474
DeepCCS[M+Na]+151.44730932474
AllCCS[M+H]+144.232859911
AllCCS[M+H-H2O]+140.432859911
AllCCS[M+NH4]+147.932859911
AllCCS[M+Na]+148.932859911
AllCCS[M-H]-142.532859911
AllCCS[M+Na-2H]-143.932859911
AllCCS[M+HCOO]-145.532859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Linalyl formateCC(C)=CCCC(C)(OC=O)C=C1584.1Standard polar33892256
Linalyl formateCC(C)=CCCC(C)(OC=O)C=C1213.6Standard non polar33892256
Linalyl formateCC(C)=CCCC(C)(OC=O)C=C1247.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Linalyl formate EI-B (Non-derivatized)splash10-0006-9000000000-99c3df53fd7eab9d4ea82017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Linalyl formate EI-B (Non-derivatized)splash10-0006-9000000000-99c3df53fd7eab9d4ea82018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Linalyl formate GC-MS (Non-derivatized) - 70eV, Positivesplash10-002b-9200000000-b184e32ddb14052449652017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Linalyl formate 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 - Linalyl formate 10V, Positive-QTOFsplash10-001i-1900000000-54ec2ba119bdd02610482015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 20V, Positive-QTOFsplash10-0fsr-9800000000-169b28c9f3aaddae6deb2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 40V, Positive-QTOFsplash10-0gb9-9100000000-23e909ae99973629389c2015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 10V, Negative-QTOFsplash10-001i-1900000000-46d5d3cf999b176dfecc2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 20V, Negative-QTOFsplash10-001i-3900000000-ef46fb6f852be04435d92015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 40V, Negative-QTOFsplash10-0006-9500000000-5d866e5a525dcde52e7f2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 10V, Negative-QTOFsplash10-0api-2900000000-2b49c7c2a1b9fa0856a72021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 20V, Negative-QTOFsplash10-0006-9300000000-a48a73f16d276ea0ce772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 40V, Negative-QTOFsplash10-00rf-9400000000-0cfeecac0a4f3f270f9e2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 10V, Positive-QTOFsplash10-001i-9300000000-26faeb42b9107b7d52552021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 20V, Positive-QTOFsplash10-053r-9200000000-6be00502a9d6b094c1d72021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Linalyl formate 40V, Positive-QTOFsplash10-05q9-9000000000-3ee3f60522eca99c32472021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX 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 IDFDB002288
KNApSAcK IDC00055973
Chemspider ID54999
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound61040
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1030561
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
  2. Watson AD: Thematic review series: systems biology approaches to metabolic and cardiovascular disorders. Lipidomics: a global approach to lipid analysis in biological systems. J Lipid Res. 2006 Oct;47(10):2101-11. Epub 2006 Aug 10. [PubMed:16902246 ]
  3. Sethi JK, Vidal-Puig AJ: Thematic review series: adipocyte biology. Adipose tissue function and plasticity orchestrate nutritional adaptation. J Lipid Res. 2007 Jun;48(6):1253-62. Epub 2007 Mar 20. [PubMed:17374880 ]
  4. Lingwood D, Simons K: Lipid rafts as a membrane-organizing principle. Science. 2010 Jan 1;327(5961):46-50. doi: 10.1126/science.1174621. [PubMed:20044567 ]
  5. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
  6. Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.