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Showing metabocard for (-)-Linalyl acetate (HMDB0302749)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-23 20:21:55 UTC
Update Date2021-09-23 20:21:55 UTC
HMDB IDHMDB0302749
Secondary Accession NumbersNone
Metabolite Identification
Common Name(-)-Linalyl acetate
DescriptionLinalyl acetate belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. The biosynthesis of monoterpenes is known to occur mainly through the methyl-eritritol-phosphate (MEP) pathway in the plastids. Geranyl diphosphate (GPP) is a key intermediate in the biosynthesis of monoterpenes. Linalyl acetate occurs naturally and is found in many flowers and spices. It can be isolated from numerous plants and essential oils, such as clary sage, lavender, lemon, cardamom. It is also one of the principal components of the essential oils of bergamot and lavender. Chemically, it is the acetate ester of linalool, and the two often occur in conjunction. Linalyl acetate is a flavouring ingredient and it tastes similar to how it smells, with a pleasant fruity odor reminiscent of bergamot mint oil. It is found in Eau de Cologne mint. As a volatile terpene, linalyl acetate is also combustible.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0302749 ((-)-Linalyl acetate)


  Mrv1652309272007402D          

 14 13  0  0  0  0            999 V2000
10002.406710004.1108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.121610004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.835810004.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.551510004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.267010004.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.982710004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.267010003.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.700010003.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.700010002.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.985110002.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.414810002.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.691810004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.979010004.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.406710003.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  1  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
Download

3D MOL for HMDB0302749 ((-)-Linalyl acetate)

HMDB0302749
     RDKit          3D
(-)-Linalyl acetate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.1288   -2.1973   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.5093   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -0.7392    0.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2240   -1.4695    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -0.8656    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -0.4516   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -0.7365    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568    0.2205    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -0.0582    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    1.6224   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    0.5444    0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    1.5743   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752    2.9192   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.4160   -1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -2.2195   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -2.7535   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -1.5403   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -1.1324    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -2.5477    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   -1.3026    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -1.9028    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -0.2159    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    0.6680   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.9616   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -1.7460    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000   -0.6810    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110    0.9049    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914   -0.5505    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671    1.9609    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    2.3036    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    1.6649   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    3.6842   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    2.8659   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    3.2318    0.6089 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  6
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  4 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
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END
Download

3D SDF for HMDB0302749 ((-)-Linalyl acetate)


  Mrv1652309272007402D          

 14 13  0  0  0  0            999 V2000
10002.406710004.1108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10003.121610004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.835810004.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.551510004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.267010004.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.982710004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10005.267010003.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.700010003.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.700010002.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.985110002.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.414810002.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.691810004.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.979010004.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.406710003.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  8  1  1  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 12 13  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0302749

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCC[C@@](C)(OC(C)=O)C=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m0/s1

> <INCHI_KEY>
UWKAYLJWKGQEPM-LBPRGKRZSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.29

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
23.126821435925468

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R)-3,7-dimethylocta-1,6-dien-3-yl acetate

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.088617863

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.02149057526329

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
59.3581

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+-)-linalyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0302749 ((-)-Linalyl acetate)

HMDB0302749
     RDKit          3D
(-)-Linalyl acetate
 34 33  0  0  0  0  0  0  0  0999 V2000
   -3.1288   -2.1973   -1.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9947   -1.5093   -1.0857 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5216   -0.7392    0.0924 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2240   -1.4695    1.2937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0861   -0.8656    0.4130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9158   -0.4516   -0.5923 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2714   -0.7365    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1568    0.2205    0.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4926   -0.0582    0.7970 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7929    1.6224   -0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    0.5444    0.1697 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9719    1.5743   -0.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5752    2.9192   -0.4400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002    1.4160   -1.7930 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7639   -2.2195   -0.2452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4606   -2.7535   -1.9751 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4089   -1.5403   -2.0076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2602   -1.1324    1.3890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2038   -2.5477    1.0501 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6245   -1.3026    2.2139 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1229   -1.9028    0.8263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0942   -0.2159    1.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8877    0.6680   -0.6995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8889   -0.9616   -1.5531 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5297   -1.7460    0.2914 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1000   -0.6810    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0110    0.9049    1.0042 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3914   -0.5505    1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9671    1.9609    0.4448 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6573    2.3036    0.0547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5668    1.6649   -1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    3.6842   -1.0871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6512    2.8659   -0.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4137    3.2318    0.6089 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  6
 11 12  1  0
 12 13  1  0
 12 14  2  0
  1 15  1  0
  1 16  1  0
  2 17  1  0
  4 18  1  0
  4 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
  9 28  1  0
 10 29  1  0
 10 30  1  0
 10 31  1  0
 13 32  1  0
 13 33  1  0
 13 34  1  0
M  END
Download

PDB for HMDB0302749 ((-)-Linalyl acetate)

HEADER    PROTEIN                                 27-SEP-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-SEP-20         0                                  
HETATM    1  C   UNK     0    8671.1598674.340   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0    8672.4948675.110   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0    8673.8278674.340   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0    8675.1638675.110   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0    8676.4988674.340   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0    8677.8348675.110   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0    8676.4988672.801   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0    8669.8408673.547   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0    8669.8408672.006   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0    8668.5068671.237   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0    8671.1748671.237   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0    8669.8258675.110   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0    8668.4948674.340   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0    8671.1598672.801   0.000  0.00  0.00           C+0
CONECT    1    2    8   12   14                                             
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    1    9                                                       
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    1   13                                                       
CONECT   13   12                                                            
CONECT   14    1                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END
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3D PDB for HMDB0302749 ((-)-Linalyl acetate)

COMPND    HMDB0302749
HETATM    1  C1  UNL     1      -3.129  -2.197  -1.110  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.995  -1.509  -1.086  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.522  -0.739   0.092  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.224  -1.470   1.294  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.086  -0.866   0.413  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.916  -0.452  -0.592  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.271  -0.737   0.010  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.157   0.221   0.204  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.493  -0.058   0.797  1.00  0.00           C  
HETATM   10  C10 UNL     1       2.793   1.622  -0.189  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.027   0.544   0.170  1.00  0.00           O  
HETATM   12  C11 UNL     1      -1.972   1.574  -0.709  1.00  0.00           C  
HETATM   13  C12 UNL     1      -2.575   2.919  -0.440  1.00  0.00           C  
HETATM   14  O2  UNL     1      -1.400   1.416  -1.793  1.00  0.00           O  
HETATM   15  H1  UNL     1      -3.764  -2.219  -0.245  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.461  -2.754  -1.975  1.00  0.00           H  
HETATM   17  H3  UNL     1      -1.409  -1.540  -2.008  1.00  0.00           H  
HETATM   18  H4  UNL     1      -3.260  -1.132   1.389  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.204  -2.548   1.050  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.625  -1.303   2.214  1.00  0.00           H  
HETATM   21  H7  UNL     1       0.123  -1.903   0.826  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.094  -0.216   1.326  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.888   0.668  -0.699  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.889  -0.962  -1.553  1.00  0.00           H  
HETATM   25  H11 UNL     1       2.530  -1.746   0.291  1.00  0.00           H  
HETATM   26  H12 UNL     1       5.100  -0.681   0.118  1.00  0.00           H  
HETATM   27  H13 UNL     1       5.011   0.905   1.004  1.00  0.00           H  
HETATM   28  H14 UNL     1       4.391  -0.550   1.805  1.00  0.00           H  
HETATM   29  H15 UNL     1       1.967   1.961   0.445  1.00  0.00           H  
HETATM   30  H16 UNL     1       3.657   2.304   0.055  1.00  0.00           H  
HETATM   31  H17 UNL     1       2.567   1.665  -1.276  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.131   3.684  -1.087  1.00  0.00           H  
HETATM   33  H19 UNL     1      -3.651   2.866  -0.644  1.00  0.00           H  
HETATM   34  H20 UNL     1      -2.414   3.232   0.609  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3   17
CONECT    3    4    5   11
CONECT    4   18   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    8   25
CONECT    8    9   10
CONECT    9   26   27   28
CONECT   10   29   30   31
CONECT   11   12
CONECT   12   13   14   14
CONECT   13   32   33   34
END
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SMILES for HMDB0302749 ((-)-Linalyl acetate)

CC(C)=CCC[C@@](C)(OC(C)=O)C=C
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INCHI for HMDB0302749 ((-)-Linalyl acetate)

InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m0/s1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
(+-)-3,7-Dimethylocta-1,6-dien-3-yl acetateChEBI
Acetic acid linalool esterChEBI
BergamiolChEBI
Bergamot mint oilChEBI
(+-)-3,7-Dimethylocta-1,6-dien-3-yl acetic acidGenerator
Acetate linalool esterGenerator
Linalyl acetic acidGenerator
(-)-Linalyl acetateChEBI
(-)-Linalyl acetic acidGenerator
(R)-Linalyl acetic acidGenerator
R-(-)-Linalyl acetatePhytoBank
R-Linalyl acetatePhytoBank
l-Linalyl acetatePhytoBank
(-)-(R)-3-Acetoxy-3,7-dimethylocta-1,6-dienePhytoBank
Linalool acetatePhytoBank
(±)-Linaloyl acetatePhytoBank
(±)-Linalyl acetatePhytoBank
1,5-Dimethyl-1-vinyl-4-hexenyl acetatePhytoBank
3,7-Dimethyl-1,6-octadien-3-yl acetatePhytoBank
3,7-Dimethylocta-1,6-dien-3-yl acetatePhytoBank
3-Acetoxy-3,7-dimethyl-1,6-octadienePhytoBank
BergamolPhytoBank
dl-Linalool acetatePhytoBank
Chemical FormulaC12H20O2
Average Molecular Weight196.29
Monoisotopic Molecular Weight196.146329884
IUPAC Name(3R)-3,7-dimethylocta-1,6-dien-3-yl acetate
Traditional Name(+-)-linalyl acetate
CAS Registry NumberNot Available
SMILES
CC(C)=CCC[C@@](C)(OC(C)=O)C=C
InChI Identifier
InChI=1S/C12H20O2/c1-6-12(5,14-11(4)13)9-7-8-10(2)3/h6,8H,1,7,9H2,2-5H3/t12-/m0/s1
InChI KeyUWKAYLJWKGQEPM-LBPRGKRZSA-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 Descriptors
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
logP4.03ALOGPS
logP3.09ChemAxon
logS-3.5ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity59.36 m³·mol⁻¹ChemAxon
Polarizability23.13 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
AllCCS[M+H]+148.04632859911
AllCCS[M+H-H2O]+144.28632859911
AllCCS[M+Na]+152.55132859911
AllCCS[M+NH4]+151.54432859911
AllCCS[M-H]-147.82532859911
AllCCS[M+Na-2H]-149.08132859911
AllCCS[M+HCOO]-150.55232859911
DeepCCS[M+H]+145.05230932474
DeepCCS[M-H]-142.65730932474
DeepCCS[M-2H]-176.4530932474
DeepCCS[M+Na]+151.23830932474

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Linalyl acetate 10V, Positive-QTOFsplash10-0002-1900000000-0f6c80cf6386280605792016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Linalyl acetate 20V, Positive-QTOFsplash10-05n0-7900000000-c24d96c54b634a5ce01e2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Linalyl acetate 40V, Positive-QTOFsplash10-014i-9100000000-edecc6807b28c4e59a9d2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Linalyl acetate 10V, Negative-QTOFsplash10-0002-1900000000-e20da33a45dcd63c61052016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Linalyl acetate 20V, Negative-QTOFsplash10-0zfs-3900000000-f698e30236a468ad6ab92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Linalyl acetate 40V, Negative-QTOFsplash10-0553-9800000000-80dff10f3d6586f64ec22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Linalyl acetate 10V, Positive-QTOFsplash10-001i-9300000000-db6bdfd0a5edf9f3864c2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Linalyl acetate 20V, Positive-QTOFsplash10-053r-9200000000-7cd15204eb37717e97262021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Linalyl acetate 40V, Positive-QTOFsplash10-004i-9000000000-91362b0817199d37003e2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Linalyl acetate 10V, Negative-QTOFsplash10-0a4i-9400000000-fe0af33cbf0db86bab7b2021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Linalyl acetate 20V, Negative-QTOFsplash10-0a4i-9200000000-f337ba0b5012d00f9c122021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - (-)-Linalyl acetate 40V, Negative-QTOFsplash10-0a4i-9000000000-9ddd9f6b6037597d56172021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
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 IDFDB006042
KNApSAcK IDC00003048
Chemspider ID390908
KEGG Compound IDC09863
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkLinalyl_acetate
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID6469
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1007892
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available