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Showing metabocard for Dihydrocarveol acetate (HMDB0041469)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:09:32 UTC
Update Date2022-03-07 02:57:02 UTC
HMDB IDHMDB0041469
Secondary Accession Numbers
  • HMDB41469
Metabolite Identification
Common NameDihydrocarveol acetate
DescriptionDihydrocarveol acetate belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. Based on a literature review a significant number of articles have been published on Dihydrocarveol acetate.
Structure
Data?1563863667
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041469 (Dihydrocarveol acetate)


  Mrv0541 05061312412D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041469 (Dihydrocarveol acetate)

HMDB0041469
     RDKit          3D
Dihydrocarveol acetate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.8765    0.1060    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    0.7672   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892    2.2595   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    0.1277   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -1.3530   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -2.0919   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -1.4361    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235   -2.2324    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -0.0178    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    0.6419    0.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    1.1306   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800    1.8466    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    0.9582   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    0.6896    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791   -0.9697    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284    0.6405    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109    2.4979   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    2.7659    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    2.5774   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    0.2982   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -1.7580   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -1.5298    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -2.0778   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -3.1139    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154   -1.4788    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -3.3027    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -1.9148    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -2.1535   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -0.0654   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    2.5616   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    2.3750    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    1.0514    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    1.7566    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260    0.4436    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 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
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
M  END
Download

3D SDF for HMDB0041469 (Dihydrocarveol acetate)


  Mrv0541 05061312412D          

 14 14  0  0  0  0            999 V2000
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  8  1  2  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 11  6  1  0  0  0  0
 11  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14 10  1  0  0  0  0
 14 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041469

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CCC(CC1OC(C)=O)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3

> <INCHI_KEY>
TUSIZTVSUSBSQI-UHFFFAOYSA-N

> <FORMULA>
C12H20O2

> <MOLECULAR_WEIGHT>
196.286

> <EXACT_MASS>
196.146329884

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
23.086785205966777

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-5-(prop-1-en-2-yl)cyclohexyl acetate

> <ALOGPS_LOGP>
3.46

> <JCHEM_LOGP>
2.757752746333333

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.0032059489458405

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
56.374300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.58e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dihydrocarvyl acetate

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041469 (Dihydrocarveol acetate)

HMDB0041469
     RDKit          3D
Dihydrocarveol acetate
 34 34  0  0  0  0  0  0  0  0999 V2000
   -3.8765    0.1060    0.0683 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7740    0.7672   -0.2584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8892    2.2595   -0.4512 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4472    0.1277   -0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6028   -1.3530   -0.1926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2901   -2.0919   -0.2798 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7655   -1.4361    0.6226 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0235   -2.2324    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8994   -0.0178    0.1320 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0224    0.6419    0.6172 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9534    1.1306   -0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1800    1.8466    0.1435 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7461    0.9582   -1.5096 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4007    0.6896    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8791   -0.9697    0.2249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8284    0.6405    0.1899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9109    2.4979   -0.7901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6803    2.7659    0.5323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821    2.5774   -1.2374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0660    0.2982   -1.4584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2667   -1.7580   -0.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0372   -1.5298    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1003   -2.0778   -1.3150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4693   -3.1139    0.1106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154   -1.4788    1.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7592   -3.3027    0.6754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7793   -1.9148    1.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4566   -2.1535   -0.5211 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9027   -0.0654   -0.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507    2.5616   -0.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0566    2.3750    1.1064 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9714    1.0514    0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2559    1.7566    0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6260    0.4436    1.5667 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
  9 14  1  0
 14  4  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  3 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
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
 12 30  1  0
 12 31  1  0
 12 32  1  0
 14 33  1  0
 14 34  1  0
M  END
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PDB for HMDB0041469 (Dihydrocarveol 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       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.667   1.540   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
CONECT    1    8                                                            
CONECT    2    8                                                            
CONECT    3    9                                                            
CONECT    4   10                                                            
CONECT    5    6    9                                                       
CONECT    6    5   11                                                       
CONECT    7   11   12                                                       
CONECT    8    1    2   11                                                  
CONECT    9    3    5   12                                                  
CONECT   10    4   13   14                                                  
CONECT   11    6    7    8                                                  
CONECT   12    7    9   14                                                  
CONECT   13   10                                                            
CONECT   14   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0041469 (Dihydrocarveol acetate)

COMPND    HMDB0041469
HETATM    1  C1  UNL     1      -3.877   0.106   0.068  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.774   0.767  -0.258  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.889   2.259  -0.451  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.447   0.128  -0.440  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.603  -1.353  -0.193  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.290  -2.092  -0.280  1.00  0.00           C  
HETATM    7  C7  UNL     1       0.765  -1.436   0.623  1.00  0.00           C  
HETATM    8  C8  UNL     1       2.024  -2.232   0.496  1.00  0.00           C  
HETATM    9  C9  UNL     1       0.899  -0.018   0.132  1.00  0.00           C  
HETATM   10  O1  UNL     1       2.022   0.642   0.617  1.00  0.00           O  
HETATM   11  C10 UNL     1       2.953   1.131  -0.286  1.00  0.00           C  
HETATM   12  C11 UNL     1       4.180   1.847   0.143  1.00  0.00           C  
HETATM   13  O2  UNL     1       2.746   0.958  -1.510  1.00  0.00           O  
HETATM   14  C12 UNL     1      -0.401   0.690   0.516  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.879  -0.970   0.225  1.00  0.00           H  
HETATM   16  H2  UNL     1      -4.828   0.640   0.190  1.00  0.00           H  
HETATM   17  H3  UNL     1      -3.911   2.498  -0.790  1.00  0.00           H  
HETATM   18  H4  UNL     1      -2.680   2.766   0.532  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.182   2.577  -1.237  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.066   0.298  -1.458  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.267  -1.758  -0.978  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.037  -1.530   0.809  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.100  -2.078  -1.315  1.00  0.00           H  
HETATM   24  H10 UNL     1      -0.469  -3.114   0.111  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.415  -1.479   1.678  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.759  -3.303   0.675  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.779  -1.915   1.257  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.457  -2.153  -0.521  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.903  -0.065  -0.976  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.451   2.562  -0.666  1.00  0.00           H  
HETATM   31  H17 UNL     1       4.057   2.375   1.106  1.00  0.00           H  
HETATM   32  H18 UNL     1       4.971   1.051   0.258  1.00  0.00           H  
HETATM   33  H19 UNL     1      -0.256   1.757   0.356  1.00  0.00           H  
HETATM   34  H20 UNL     1      -0.626   0.444   1.567  1.00  0.00           H  
CONECT    1    2    2   15   16
CONECT    2    3    4
CONECT    3   17   18   19
CONECT    4    5   14   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    9   25
CONECT    8   26   27   28
CONECT    9   10   14   29
CONECT   10   11
CONECT   11   12   13   13
CONECT   12   30   31   32
CONECT   14   33   34
END
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SMILES for HMDB0041469 (Dihydrocarveol acetate)

CC1CCC(CC1OC(C)=O)C(C)=C
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INCHI for HMDB0041469 (Dihydrocarveol acetate)

InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Dihydrocarveol acetic acidGenerator
(-)-Dihydrocarvyl acetateHMDB
2-Methyl-5-(1-methylethenyl)cyclohexyl acetateHMDB
2-Methyl-5-(prop-1-en-2-yl)cyclohexyl acetateHMDB
5-Isopropenyl-2-methylcyclohexyl acetateHMDB
8-P-Menthen-2-yl acetateHMDB
CarhydrineHMDB
Dihydrocarveyl acetateHMDB
Dihydrocarvyl acetateHMDB
FEMA 2380HMDB
iso-Dihydrocarvyl acetateHMDB
Isodihydrocarveol, acetateHMDB
neo-Isodihydrocarveol, acetateHMDB
P-Menth-8(9)-en-2-yl acetateHMDB
P-Menth-8-en-2-ol, acetateHMDB
P-Menth-8-en-2-yl acetateHMDB
P-Mentha-8-en-2-ol-acetateHMDB
Tuberyl acetateHMDB
2-Methyl-5-(prop-1-en-2-yl)cyclohexyl acetic acidGenerator
Chemical FormulaC12H20O2
Average Molecular Weight196.286
Monoisotopic Molecular Weight196.146329884
IUPAC Name2-methyl-5-(prop-1-en-2-yl)cyclohexyl acetate
Traditional Namedihydrocarvyl acetate
CAS Registry Number20777-49-5
SMILES
CC1CCC(CC1OC(C)=O)C(C)=C
InChI Identifier
InChI=1S/C12H20O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h9,11-12H,1,5-7H2,2-4H3
InChI KeyTUSIZTVSUSBSQI-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentMenthane monoterpenoids
Alternative Parents
Substituents
  • P-menthane monoterpenoid
  • Monocyclic monoterpenoid
  • Carboxylic acid ester
  • Monocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Not AvailableNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling Point232.00 to 234.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility0The Good Scents Company Information System
LogP3.724 (est)The Good Scents Company Information System
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.16 g/LALOGPS
logP3.46ALOGPS
logP2.76ChemAxon
logS-3.1ALOGPS
pKa (Strongest Basic)-7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity56.37 m³·mol⁻¹ChemAxon
Polarizability23.09 ųChemAxon
Number of Rings1ChemAxon
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]+147.39131661259
DarkChem[M-H]-144.34231661259
DeepCCS[M+H]+147.48430932474
DeepCCS[M-H]-144.38230932474
DeepCCS[M-2H]-181.09230932474
DeepCCS[M+Na]+156.64930932474
AllCCS[M+H]+145.832859911
AllCCS[M+H-H2O]+141.832859911
AllCCS[M+NH4]+149.532859911
AllCCS[M+Na]+150.632859911
AllCCS[M-H]-149.732859911
AllCCS[M+Na-2H]-150.732859911
AllCCS[M+HCOO]-151.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dihydrocarveol acetateCC1CCC(CC1OC(C)=O)C(C)=C1736.7Standard polar33892256
Dihydrocarveol acetateCC1CCC(CC1OC(C)=O)C(C)=C1347.6Standard non polar33892256
Dihydrocarveol acetateCC1CCC(CC1OC(C)=O)C(C)=C1365.8Semi standard non polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrocarveol acetate 10V, Positive-QTOFsplash10-0002-1900000000-0a05dddfff8d65051dd82015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrocarveol acetate 20V, Positive-QTOFsplash10-052s-4900000000-5fb6bb7348b393a55bf42015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrocarveol acetate 40V, Positive-QTOFsplash10-067i-9100000000-facf36cf931cb5c502702015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrocarveol acetate 10V, Negative-QTOFsplash10-0f6t-1900000000-3e96e81756a8bb9403722015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrocarveol acetate 20V, Negative-QTOFsplash10-0udj-2900000000-2ef85f875545afcb0d972015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrocarveol acetate 40V, Negative-QTOFsplash10-0k9l-6900000000-6b47596f472174553a532015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrocarveol acetate 10V, Positive-QTOFsplash10-0002-9500000000-0c2b26fed2966b01e5752021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrocarveol acetate 20V, Positive-QTOFsplash10-0005-9300000000-46fe3e0081c44f6730ec2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrocarveol acetate 40V, Positive-QTOFsplash10-00kf-9100000000-6a8657dcb350ecaa5fa62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrocarveol acetate 10V, Negative-QTOFsplash10-0f7a-0900000000-03b42242fe1623f6289d2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrocarveol acetate 20V, Negative-QTOFsplash10-0a4i-9400000000-e47136ac50a3a99dac472021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dihydrocarveol acetate 40V, Negative-QTOFsplash10-052f-9100000000-7159802e24744f2f61632021-09-23Wishart 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 IDFDB021427
KNApSAcK IDC00035825
Chemspider ID28089
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound30248
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1019221
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.