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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 20:11:51 UTC

Update Date

2023-02-21 17:24:44 UTC

HMDB ID

HMDB0035246

Secondary Accession Numbers

HMDB35246

Metabolite Identification

Common Name

3,7-Dimethyl-3-octanol

Description

3,7-Dimethyl-3-octanol, also known as fema 3060 or tetrahydrolinalool, belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H). (±)-3,7-Dimethyl-3-octanol is a flavouring ingredient belonging to the family of Monoterpenes. These are compounds contaning a chain of two isoprene units. 3,7-Dimethyl-3-octanol is a potentially toxic compound. No indication of carcinogenicity to humans (not listed by IARC).

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0035246
     RDKit          3D
3,7-Dimethyl-3-octanol
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.6748    1.2139   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531   -0.1548    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -0.5674   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -1.9701    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -0.5879   -1.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197    0.3141    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -0.2306    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655    0.5718    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -0.1030    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    0.7010    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -0.0408   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744    2.0176    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857    1.3830   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    1.2782   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -0.2281    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035   -0.8789   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -2.4643    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -2.5256   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -1.9361    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.3646   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    1.3731    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    0.1480    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -0.1211   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -1.2994    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.6608    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    1.5954    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -1.1680    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    0.2830    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    0.6742    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    1.7663    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -0.1852   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.9639   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -0.8475   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  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
  2 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
M  END

HMDB0035246
     RDKit          3D
3,7-Dimethyl-3-octanol
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.6748    1.2139   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531   -0.1548    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -0.5674   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -1.9701    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -0.5879   -1.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197    0.3141    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -0.2306    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655    0.5718    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -0.1030    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    0.7010    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -0.0408   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744    2.0176    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857    1.3830   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    1.2782   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -0.2281    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035   -0.8789   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -2.4643    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -2.5256   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -1.9361    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.3646   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    1.3731    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    0.1480    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -0.1211   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -1.2994    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.6608    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    1.5954    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -1.1680    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    0.2830    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    0.6742    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    1.7663    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -0.1852   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.9639   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -0.8475   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  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
  2 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
M  END

COMPND    HMDB0035246
HETATM    1  C1  UNL     1      -3.675   1.214  -0.392  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.353  -0.155   0.120  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.930  -0.567  -0.137  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.752  -1.970   0.434  1.00  0.00           C  
HETATM    5  O1  UNL     1      -1.644  -0.588  -1.504  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.920   0.314   0.534  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.448  -0.231   0.180  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.565   0.572   0.797  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.868  -0.103   0.347  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.990   0.701   0.966  1.00  0.00           C  
HETATM   11  C10 UNL     1       3.012  -0.041  -1.153  1.00  0.00           C  
HETATM   12  H1  UNL     1      -3.374   2.018   0.302  1.00  0.00           H  
HETATM   13  H2  UNL     1      -3.286   1.383  -1.416  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.794   1.278  -0.485  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.575  -0.228   1.185  1.00  0.00           H  
HETATM   16  H5  UNL     1      -4.004  -0.879  -0.414  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.737  -2.464   0.546  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.085  -2.526  -0.266  1.00  0.00           H  
HETATM   19  H8  UNL     1      -1.214  -1.936   1.413  1.00  0.00           H  
HETATM   20  H9  UNL     1      -1.475   0.365  -1.778  1.00  0.00           H  
HETATM   21  H10 UNL     1      -1.014   1.373   0.302  1.00  0.00           H  
HETATM   22  H11 UNL     1      -1.031   0.148   1.644  1.00  0.00           H  
HETATM   23  H12 UNL     1       0.550  -0.121  -0.930  1.00  0.00           H  
HETATM   24  H13 UNL     1       0.509  -1.299   0.400  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.520   0.661   1.879  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.579   1.595   0.369  1.00  0.00           H  
HETATM   27  H16 UNL     1       2.896  -1.168   0.649  1.00  0.00           H  
HETATM   28  H17 UNL     1       4.172   0.283   1.975  1.00  0.00           H  
HETATM   29  H18 UNL     1       4.900   0.674   0.340  1.00  0.00           H  
HETATM   30  H19 UNL     1       3.704   1.766   1.086  1.00  0.00           H  
HETATM   31  H20 UNL     1       4.062  -0.185  -1.442  1.00  0.00           H  
HETATM   32  H21 UNL     1       2.660   0.964  -1.483  1.00  0.00           H  
HETATM   33  H22 UNL     1       2.429  -0.848  -1.665  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4    5    6
CONECT    4   17   18   19
CONECT    5   20
CONECT    6    7   21   22
CONECT    7    8   23   24
CONECT    8    9   25   26
CONECT    9   10   11   27
CONECT   10   28   29   30
CONECT   11   31   32   33
END

HMDB0035246
     RDKit          3D
3,7-Dimethyl-3-octanol
 33 32  0  0  0  0  0  0  0  0999 V2000
   -3.6748    1.2139   -0.3919 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3531   -0.1548    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9304   -0.5674   -0.1371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7523   -1.9701    0.4339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6444   -0.5879   -1.5043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9197    0.3141    0.5343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4476   -0.2306    0.1801 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5655    0.5718    0.7973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8683   -0.1030    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897    0.7010    0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0124   -0.0408   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3744    2.0176    0.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2857    1.3830   -1.4165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7937    1.2782   -0.4847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5748   -0.2281    1.1846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0035   -0.8789   -0.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7375   -2.4643    0.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0854   -2.5256   -0.2660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -1.9361    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4746    0.3646   -1.7784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0142    1.3731    0.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313    0.1480    1.6443 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -0.1211   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5086   -1.2994    0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5198    0.6608    1.8787 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5792    1.5954    0.3690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8957   -1.1680    0.6486 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1717    0.2830    1.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8996    0.6742    0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7039    1.7663    1.0864 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0624   -0.1852   -1.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6600    0.9639   -1.4829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4289   -0.8475   -1.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  3  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
  2 15  1  0
  2 16  1  0
  4 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  6 22  1  0
  7 23  1  0
  7 24  1  0
  8 25  1  0
  8 26  1  0
  9 27  1  0
 10 28  1  0
 10 29  1  0
 10 30  1  0
 11 31  1  0
 11 32  1  0
 11 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2,6-Dimethyl-6-octanol	HMDB, MeSH
FEMA 3060	HMDB
Tetrahydrolinalool	HMDB
3,7-Dimethyloctan-3-ol	MeSH, HMDB

Chemical Formula

C₁₀H₂₂O

Average Molecular Weight

158.2811

Monoisotopic Molecular Weight

158.167065326

IUPAC Name

3,7-dimethyloctan-3-ol

Traditional Name

3-octanol, 3,7-dimethyl-

CAS Registry Number

78-69-3

SMILES

CCC(C)(O)CCCC(C)C

InChI Identifier

InChI=1S/C10H22O/c1-5-10(4,11)8-6-7-9(2)3/h9,11H,5-8H2,1-4H3

InChI Key

DLHQZZUEERVIGQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Tertiary alcohol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

tertiary alcohol (CHEBI:84242 )
alkyl alcohol (CHEBI:84242 )
fatty alcohol (CHEBI:84242 )

Ontology

Cellular substructure

Extracellular (HMDB: HMDB0035246)
Membrane (HMDB: HMDB0035246)

Source

Endogenous

Endogenous (HMDB: HMDB0035246)

Exogenous

Exogenous (HMDB: HMDB0035246)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	194.53 °C. @ 760.00 mm Hg (est)	The Good Scents Company Information System
Water Solubility	188.9 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.540	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.35 g/L	ALOGPS
logP	3.85	ALOGPS
logP	3.2	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	19.09	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	49.47 m³·mol⁻¹	ChemAxon
Polarizability	20.71 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	138.565	31661259
DarkChem	[M-H]-	135.079	31661259
DeepCCS	[M+H]+	144.267	30932474
DeepCCS	[M-H]-	141.073	30932474
DeepCCS	[M-2H]-	177.837	30932474
DeepCCS	[M+Na]+	153.375	30932474
AllCCS	[M+H]+	141.1	32859911
AllCCS	[M+H-H2O]+	137.2	32859911
AllCCS	[M+NH4]+	144.7	32859911
AllCCS	[M+Na]+	145.8	32859911
AllCCS	[M-H]-	144.2	32859911
AllCCS	[M+Na-2H]-	146.4	32859911
AllCCS	[M+HCOO]-	149.0	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,7-Dimethyl-3-octanol	CCC(C)(O)CCCC(C)C	1460.9	Standard polar	33892256
3,7-Dimethyl-3-octanol	CCC(C)(O)CCCC(C)C	1080.4	Standard non polar	33892256
3,7-Dimethyl-3-octanol	CCC(C)(O)CCCC(C)C	1106.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,7-Dimethyl-3-octanol,1TMS,isomer #1	CCC(C)(CCCC(C)C)O[Si](C)(C)C	1229.6	Semi standard non polar	33892256
3,7-Dimethyl-3-octanol,1TBDMS,isomer #1	CCC(C)(CCCC(C)C)O[Si](C)(C)C(C)(C)C	1454.6	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 3,7-Dimethyl-3-octanol EI-B (Non-derivatized)	splash10-00di-9000000000-03f4bb0960531ca3cf0d	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 3,7-Dimethyl-3-octanol EI-B (Non-derivatized)	splash10-00di-9000000000-03f4bb0960531ca3cf0d	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dimethyl-3-octanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-9200000000-6a23907071795331c54c	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dimethyl-3-octanol GC-MS (1 TMS) - 70eV, Positive	splash10-006w-9720000000-0453ef4b77218aff8592	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dimethyl-3-octanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dimethyl-3-octanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00di-9000000000-40ef2c56b1b19aade4ca	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 10V, Positive-QTOF	splash10-052f-1900000000-80d82154771884466fab	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 20V, Positive-QTOF	splash10-0a4u-9600000000-06ff12322eecee8dde60	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 40V, Positive-QTOF	splash10-0ab9-9100000000-9075c69bec6746561286	2016-08-02	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 10V, Negative-QTOF	splash10-0a4i-0900000000-948d3fee41ebcb93c188	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 20V, Negative-QTOF	splash10-0a4i-1900000000-25609d7e5ae4e0308843	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 40V, Negative-QTOF	splash10-0ab9-9500000000-e126970414dd803fdb61	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 10V, Positive-QTOF	splash10-0083-9300000000-2778a194f0063b70a3a7	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 20V, Positive-QTOF	splash10-05tu-9000000000-124230c55d34cc9e1a40	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 40V, Positive-QTOF	splash10-052f-9000000000-759baa3fc023a933122c	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 10V, Negative-QTOF	splash10-0a4i-0900000000-bd409bb26135f37b4c81	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 20V, Negative-QTOF	splash10-0a4i-1900000000-0cedcc612173c06d8712	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyl-3-octanol 40V, Negative-QTOF	splash10-0ab9-9600000000-262c5d062ab972313a98	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-04	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-04	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014361

KNApSAcK ID

C00053828

Chemspider ID

6300

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

6548

PDB ID

Not Available

ChEBI ID

84242

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1007851

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 3,7-Dimethyl-3-octanol (HMDB0035246)

MOL for HMDB0035246 (3,7-Dimethyl-3-octanol)

3D MOL for HMDB0035246 (3,7-Dimethyl-3-octanol)

3D SDF for HMDB0035246 (3,7-Dimethyl-3-octanol)

3D-SDF for HMDB0035246 (3,7-Dimethyl-3-octanol)

PDB for HMDB0035246 (3,7-Dimethyl-3-octanol)

3D PDB for HMDB0035246 (3,7-Dimethyl-3-octanol)

SMILES for HMDB0035246 (3,7-Dimethyl-3-octanol)

INCHI for HMDB0035246 (3,7-Dimethyl-3-octanol)

Structure for HMDB0035246 (3,7-Dimethyl-3-octanol)

3D Structure for HMDB0035246 (3,7-Dimethyl-3-octanol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra