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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:41:34 UTC

Update Date

2023-02-21 17:20:01 UTC

HMDB ID

HMDB0031198

Secondary Accession Numbers

HMDB31198

Metabolite Identification

Common Name

(±)-3,5,5-Trimethyl-1-hexanol

Description

(±)-3,5,5-Trimethyl-1-hexanol belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. Thus, (±)-3,5,5-trimethyl-1-hexanol is considered to be a fatty alcohol. Based on a literature review a small amount of articles have been published on (±)-3,5,5-Trimethyl-1-hexanol.

Structure

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

HMDB0031198
     RDKit          3D
(±)-3,5,5-Trimethyl-1-hexanol
 30 29  0  0  0  0  0  0  0  0999 V2000
    1.6921   -1.6678   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -0.4095   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649    0.4725    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    0.8183   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    1.6443    0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -0.9121   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    0.0505   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -0.7935    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    1.0715    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    0.7596   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -1.8751    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -2.5436   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -1.4927   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544    0.0443   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.4355    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.0087    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    1.4214   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -0.0732   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    1.2105    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -1.5848    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -1.6089   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -1.1021    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280   -0.1855    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -1.6927   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    1.2251    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    0.7752    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    2.0954    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.0703   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026    1.2956   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    1.5600   -1.5812 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
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 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
M  END

HMDB0031198
     RDKit          3D
(±)-3,5,5-Trimethyl-1-hexanol
 30 29  0  0  0  0  0  0  0  0999 V2000
    1.6921   -1.6678   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -0.4095   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649    0.4725    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    0.8183   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    1.6443    0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -0.9121   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    0.0505   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -0.7935    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    1.0715    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    0.7596   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -1.8751    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -2.5436   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -1.4927   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544    0.0443   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.4355    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.0087    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    1.4214   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -0.0732   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    1.2105    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -1.5848    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -1.6089   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -1.1021    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280   -0.1855    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -1.6927   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    1.2251    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    0.7752    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    2.0954    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.0703   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026    1.2956   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    1.5600   -1.5812 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
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 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
M  END

COMPND    HMDB0031198
HETATM    1  C1  UNL     1       1.692  -1.668  -1.005  1.00  0.00           C  
HETATM    2  C2  UNL     1       0.805  -0.410  -0.842  1.00  0.00           C  
HETATM    3  C3  UNL     1       1.565   0.472   0.102  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.949   0.818  -0.486  1.00  0.00           C  
HETATM    5  O1  UNL     1       3.589   1.644   0.457  1.00  0.00           O  
HETATM    6  C5  UNL     1      -0.502  -0.912  -0.370  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.594   0.051  -0.120  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.804  -0.794   0.340  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.379   1.071   0.937  1.00  0.00           C  
HETATM   10  C9  UNL     1      -2.060   0.760  -1.374  1.00  0.00           C  
HETATM   11  H1  UNL     1       2.099  -1.875   0.004  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.066  -2.544  -1.280  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.512  -1.493  -1.709  1.00  0.00           H  
HETATM   14  H4  UNL     1       0.754   0.044  -1.828  1.00  0.00           H  
HETATM   15  H5  UNL     1       1.073   1.435   0.321  1.00  0.00           H  
HETATM   16  H6  UNL     1       1.789  -0.009   1.075  1.00  0.00           H  
HETATM   17  H7  UNL     1       2.788   1.421  -1.398  1.00  0.00           H  
HETATM   18  H8  UNL     1       3.545  -0.073  -0.679  1.00  0.00           H  
HETATM   19  H9  UNL     1       3.436   1.211   1.341  1.00  0.00           H  
HETATM   20  H10 UNL     1      -0.401  -1.585   0.513  1.00  0.00           H  
HETATM   21  H11 UNL     1      -0.880  -1.609  -1.181  1.00  0.00           H  
HETATM   22  H12 UNL     1      -2.658  -1.102   1.393  1.00  0.00           H  
HETATM   23  H13 UNL     1      -3.728  -0.186   0.308  1.00  0.00           H  
HETATM   24  H14 UNL     1      -2.909  -1.693  -0.283  1.00  0.00           H  
HETATM   25  H15 UNL     1      -2.371   1.225   1.467  1.00  0.00           H  
HETATM   26  H16 UNL     1      -0.693   0.775   1.754  1.00  0.00           H  
HETATM   27  H17 UNL     1      -1.173   2.095   0.529  1.00  0.00           H  
HETATM   28  H18 UNL     1      -2.197   0.070  -2.228  1.00  0.00           H  
HETATM   29  H19 UNL     1      -3.003   1.296  -1.103  1.00  0.00           H  
HETATM   30  H20 UNL     1      -1.312   1.560  -1.581  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    6   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5   19
CONECT    6    7   20   21
CONECT    7    8    9   10
CONECT    8   22   23   24
CONECT    9   25   26   27
CONECT   10   28   29   30
END

HMDB0031198
     RDKit          3D
(±)-3,5,5-Trimethyl-1-hexanol
 30 29  0  0  0  0  0  0  0  0999 V2000
    1.6921   -1.6678   -1.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054   -0.4095   -0.8420 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5649    0.4725    0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9486    0.8183   -0.4863 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    1.6443    0.4572 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5023   -0.9121   -0.3701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936    0.0505   -0.1204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8041   -0.7935    0.3398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3788    1.0715    0.9369 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0598    0.7596   -1.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0995   -1.8751    0.0041 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0656   -2.5436   -1.2802 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -1.4927   -1.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7544    0.0443   -1.8276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0731    1.4355    0.3213 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7890   -0.0087    1.0753 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7883    1.4214   -1.3980 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5452   -0.0732   -0.6794 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4359    1.2105    1.3409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010   -1.5848    0.5128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8796   -1.6089   -1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6578   -1.1021    1.3935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7280   -0.1855    0.3078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9087   -1.6927   -0.2834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3714    1.2251    1.4671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6933    0.7752    1.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1733    2.0954    0.5287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1967    0.0703   -2.2285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0026    1.2956   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3121    1.5600   -1.5812 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
  4  5  1  0
  2  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  5 19  1  0
  6 20  1  0
  6 21  1  0
  8 22  1  0
  8 23  1  0
  8 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
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,5,5-Trimethyl-1-hexanol	MeSH

Chemical Formula

C₉H₂₀O

Average Molecular Weight

144.2545

Monoisotopic Molecular Weight

144.151415262

IUPAC Name

3,5,5-trimethylhexan-1-ol

Traditional Name

isononyl alcohol

CAS Registry Number

Not Available

SMILES

CC(CCO)CC(C)(C)C

InChI Identifier

InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3

InChI Key

BODRLKRKPXBDBN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohols

Direct Parent

Fatty alcohols

Alternative Parents

Substituents

Fatty alcohol
Organic oxygen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0031198)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031198)

Source

Endogenous

Endogenous (HMDB: HMDB0031198)

Animal

Animal (HMDB: HMDB0031198)

Exogenous

Food

Food (HMDB: HMDB0031198)

Herb and spice

Herb

Rosemary (FooDB: FOOD00159)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0031198)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0031198)

Lipid metabolism pathway (HMDB: HMDB0031198)

Cellular process

Cell signaling (HMDB: HMDB0031198)

Biochemical process

Lipid transport (HMDB: HMDB0031198)

Role

Biological role

Energy source (HMDB: HMDB0031198)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0031198)

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0031198)

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.6 g/L	ALOGPS
logP	3.44	ALOGPS
logP	2.57	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	17.11	ChemAxon
pKa (Strongest Basic)	-1.9	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	4	ChemAxon
Refractivity	44.91 m³·mol⁻¹	ChemAxon
Polarizability	18.57 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]+	132.01	31661259
DarkChem	[M-H]-	130.053	31661259
DeepCCS	[M+H]+	139.173	30932474
DeepCCS	[M-H]-	136.025	30932474
DeepCCS	[M-2H]-	172.798	30932474
DeepCCS	[M+Na]+	148.334	30932474
AllCCS	[M+H]+	134.0	32859911
AllCCS	[M+H-H2O]+	130.0	32859911
AllCCS	[M+NH4]+	137.7	32859911
AllCCS	[M+Na]+	138.7	32859911
AllCCS	[M-H]-	138.0	32859911
AllCCS	[M+Na-2H]-	140.6	32859911
AllCCS	[M+HCOO]-	143.5	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022.	4.38 minutes	32390414
Predicted by Siyang on May 30, 2022	14.8299 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	4.0 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	25.1 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2049.1 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	473.0 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	167.8 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	265.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	218.7 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	646.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	657.5 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	74.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1153.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	414.6 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1463.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	425.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	355.2 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	375.4 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	432.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	8.8 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(??)-3,5,5-Trimethyl-1-hexanol	CC(CCO)CC(C)(C)C	1515.1	Standard polar	33892256
(??)-3,5,5-Trimethyl-1-hexanol	CC(CCO)CC(C)(C)C	1008.9	Standard non polar	33892256
(??)-3,5,5-Trimethyl-1-hexanol	CC(CCO)CC(C)(C)C	1055.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(??)-3,5,5-Trimethyl-1-hexanol,1TMS,isomer #1	CC(CCO[Si](C)(C)C)CC(C)(C)C	1133.4	Semi standard non polar	33892256
(??)-3,5,5-Trimethyl-1-hexanol,1TBDMS,isomer #1	CC(CCO[Si](C)(C)C(C)(C)C)CC(C)(C)C	1352.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol EI-B (Non-derivatized)	splash10-0a4i-9100000000-8513141d155edfd64da1	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol CI-B (Non-derivatized)	splash10-00di-9000000000-c0f74de8c741f545c3e4	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol EI-B (Non-derivatized)	splash10-0a4i-9000000000-32d5af9fae2189a99b78	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol EI-B (Non-derivatized)	splash10-0a4i-9100000000-8513141d155edfd64da1	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol CI-B (Non-derivatized)	splash10-00di-9000000000-c0f74de8c741f545c3e4	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol EI-B (Non-derivatized)	splash10-0a4i-9000000000-32d5af9fae2189a99b78	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol GC-MS (Non-derivatized) - 70eV, Positive	splash10-05fs-9100000000-64d33b508d8232d1e0e0	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol GC-MS (1 TMS) - 70eV, Positive	splash10-0kft-9510000000-0ea4237a0786a9f7a14f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 10V, Positive-QTOF	splash10-002b-1900000000-f597ea3acb1b5587cd85	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 20V, Positive-QTOF	splash10-004i-4900000000-c978a5cea4c14fd0ad31	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 40V, Positive-QTOF	splash10-0a4m-9200000000-c9630289cd3da6de3a2c	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 10V, Negative-QTOF	splash10-0006-0900000000-1917b5fb5fd8a95125a8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 20V, Negative-QTOF	splash10-03dl-0900000000-b2ff4e0de5bfecb4f462	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 40V, Negative-QTOF	splash10-002b-9600000000-00c0190d7548dd5ba789	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 10V, Positive-QTOF	splash10-0ab9-9100000000-c41ec4e5973006978302	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 20V, Positive-QTOF	splash10-0a4i-9000000000-c5430ef2bc346cfdb37b	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 40V, Positive-QTOF	splash10-0a4l-9000000000-e28ce444892336b627e0	2021-09-21	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 10V, Negative-QTOF	splash10-0006-0900000000-e529e08a9fa63a62cf27	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 20V, Negative-QTOF	splash10-01ox-0900000000-3cd8a37ef1ce99ff2b04	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (±)-3,5,5-Trimethyl-1-hexanol 40V, Negative-QTOF	splash10-0006-9000000000-1d1f27ced06ecc59a918	2021-09-25	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	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

FDB003214

KNApSAcK ID

Not Available

Chemspider ID

17881

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

18938

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Simons K, Toomre D: Lipid rafts and signal transduction. Nat Rev Mol Cell Biol. 2000 Oct;1(1):31-9. [PubMed:11413487 ]
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 ]
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 ]
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 ]
(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
Gunstone, Frank D., John L. Harwood, and Albert J. Dijkstra (2007). The lipid handbook with CD-ROM. CRC Press.

Showing metabocard for (±)-3,5,5-Trimethyl-1-hexanol (HMDB0031198)

MOL for HMDB0031198 ((±)-3,5,5-Trimethyl-1-hexanol)

3D MOL for HMDB0031198 ((±)-3,5,5-Trimethyl-1-hexanol)

3D SDF for HMDB0031198 ((±)-3,5,5-Trimethyl-1-hexanol)

3D-SDF for HMDB0031198 ((±)-3,5,5-Trimethyl-1-hexanol)

PDB for HMDB0031198 ((±)-3,5,5-Trimethyl-1-hexanol)

3D PDB for HMDB0031198 ((±)-3,5,5-Trimethyl-1-hexanol)

SMILES for HMDB0031198 ((±)-3,5,5-Trimethyl-1-hexanol)

INCHI for HMDB0031198 ((±)-3,5,5-Trimethyl-1-hexanol)

Structure for HMDB0031198 ((±)-3,5,5-Trimethyl-1-hexanol)

3D Structure for HMDB0031198 ((±)-3,5,5-Trimethyl-1-hexanol)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra