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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:48:40 UTC

Update Date

2023-02-21 17:21:46 UTC

HMDB ID

HMDB0032241

Secondary Accession Numbers

HMDB32241

Metabolite Identification

Common Name

3,7-Dimethyloctanal

Description

3,7-Dimethyloctanal, also known as 6,7-dihydrocitronellal or tetrahydrocitral, belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. Based on a literature review a significant number of articles have been published on 3,7-Dimethyloctanal.

Structure

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

HMDB0032241
     RDKit          3D
3,7-Dimethyloctanal
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.4046   -1.5784   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -0.1809    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.5793   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    0.5186    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -0.1904    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    0.5459    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    0.6866   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    1.4541   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -0.6253   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -1.3512   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691   -1.9099    0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -1.4919   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -1.9980   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -2.1847    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -0.2803    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -0.1089   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    0.9179   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    1.4665   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    1.5369    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    0.6147   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -0.1235    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -1.2591    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    1.5913    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070    0.0972    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    1.3127   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970    2.5268   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    1.3192   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    1.1328    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -1.2465   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -0.3709   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -1.4007   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 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
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
M  END

HMDB0032241
     RDKit          3D
3,7-Dimethyloctanal
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.4046   -1.5784   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -0.1809    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.5793   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    0.5186    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -0.1904    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    0.5459    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    0.6866   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    1.4541   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -0.6253   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -1.3512   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691   -1.9099    0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -1.4919   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -1.9980   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -2.1847    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -0.2803    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -0.1089   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    0.9179   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    1.4665   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    1.5369    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    0.6147   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -0.1235    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -1.2591    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    1.5913    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070    0.0972    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    1.3127   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970    2.5268   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    1.3192   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    1.1328    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -1.2465   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -0.3709   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -1.4007   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 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
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
M  END

COMPND    HMDB0032241
HETATM    1  C1  UNL     1       2.405  -1.578  -0.541  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.585  -0.181   0.012  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.647   0.579  -0.729  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.265   0.519   0.025  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.238  -0.190   0.878  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.080   0.546   0.872  1.00  0.00           C  
HETATM    7  C7  UNL     1      -1.688   0.687  -0.480  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.005   1.454  -0.282  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.063  -0.625  -1.115  1.00  0.00           C  
HETATM   10  C10 UNL     1      -3.054  -1.351  -0.277  1.00  0.00           C  
HETATM   11  O1  UNL     1      -2.669  -1.910   0.723  1.00  0.00           O  
HETATM   12  H1  UNL     1       1.799  -1.492  -1.473  1.00  0.00           H  
HETATM   13  H2  UNL     1       3.434  -1.998  -0.755  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.895  -2.185   0.227  1.00  0.00           H  
HETATM   15  H4  UNL     1       2.902  -0.280   1.094  1.00  0.00           H  
HETATM   16  H5  UNL     1       4.135  -0.109  -1.468  1.00  0.00           H  
HETATM   17  H6  UNL     1       4.461   0.918  -0.043  1.00  0.00           H  
HETATM   18  H7  UNL     1       3.235   1.467  -1.263  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.392   1.537   0.436  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.879   0.615  -1.013  1.00  0.00           H  
HETATM   21  H10 UNL     1       0.621  -0.124   1.933  1.00  0.00           H  
HETATM   22  H11 UNL     1       0.137  -1.259   0.657  1.00  0.00           H  
HETATM   23  H12 UNL     1      -0.836   1.591   1.221  1.00  0.00           H  
HETATM   24  H13 UNL     1      -1.807   0.097   1.556  1.00  0.00           H  
HETATM   25  H14 UNL     1      -1.080   1.313  -1.163  1.00  0.00           H  
HETATM   26  H15 UNL     1      -2.697   2.527  -0.135  1.00  0.00           H  
HETATM   27  H16 UNL     1      -3.695   1.319  -1.118  1.00  0.00           H  
HETATM   28  H17 UNL     1      -3.422   1.133   0.711  1.00  0.00           H  
HETATM   29  H18 UNL     1      -1.209  -1.246  -1.391  1.00  0.00           H  
HETATM   30  H19 UNL     1      -2.599  -0.371  -2.073  1.00  0.00           H  
HETATM   31  H20 UNL     1      -4.124  -1.401  -0.530  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3    4   15
CONECT    3   16   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8    9   25
CONECT    8   26   27   28
CONECT    9   10   29   30
CONECT   10   11   11   31
END

HMDB0032241
     RDKit          3D
3,7-Dimethyloctanal
 31 30  0  0  0  0  0  0  0  0999 V2000
    2.4046   -1.5784   -0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5847   -0.1809    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    0.5793   -0.7293 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2648    0.5186    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2380   -0.1904    0.8778 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0795    0.5459    0.8722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6884    0.6866   -0.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0049    1.4541   -0.2819 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0635   -0.6253   -1.1154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0541   -1.3512   -0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6691   -1.9099    0.7232 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7995   -1.4919   -1.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4338   -1.9980   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -2.1847    0.2273 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9015   -0.2803    1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1349   -0.1089   -1.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4612    0.9179   -0.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2346    1.4665   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3920    1.5369    0.4355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8787    0.6147   -1.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6212   -0.1235    1.9333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1365   -1.2591    0.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8356    1.5913    1.2208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070    0.0972    1.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0796    1.3127   -1.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6970    2.5268   -0.1346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6951    1.3192   -1.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4224    1.1328    0.7107 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094   -1.2465   -1.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5987   -0.3709   -2.0731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1239   -1.4007   -0.5301 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  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  2  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  3 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
  8 26  1  0
  8 27  1  0
  8 28  1  0
  9 29  1  0
  9 30  1  0
 10 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
3,7-Dimethyl-octanal	HMDB
6,7-Dihydrocitronellal	HMDB
Dihydro citronellal	HMDB
Tetrahydrocitral	HMDB
Tetrahydrogeranial	HMDB

Chemical Formula

C₁₀H₂₀O

Average Molecular Weight

156.2652

Monoisotopic Molecular Weight

156.151415262

IUPAC Name

3,7-dimethyloctanal

Traditional Name

octanal, 3,7-dimethyl-

CAS Registry Number

5988-91-0

SMILES

CC(C)CCCC(C)CC=O

InChI Identifier

InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h8-10H,4-7H2,1-3H3

InChI Key

UCSIFMPORANABL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Medium-chain aldehydes

Alternative Parents

Substituents

Medium-chain aldehyde
Alpha-hydrogen aldehyde
Organic oxide
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Cellular substructure

Membrane (HMDB: HMDB0032241)
Cell membrane (HMDB: HMDB0032241)

Source

Endogenous

Endogenous (HMDB: HMDB0032241)

Exogenous

Food

Food (HMDB: HMDB0032241)

Exogenous (HMDB: HMDB0032241)

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	197.00 to 198.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	13 mg/L @ 20 °C (exp)	The Good Scents Company Information System
LogP	3.659 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.016 g/L	ALOGPS
logP	4.01	ALOGPS
logP	3.12	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	16.14	ChemAxon
pKa (Strongest Basic)	-7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.07 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	48.45 m³·mol⁻¹	ChemAxon
Polarizability	19.96 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]+	135.55	31661259
DarkChem	[M-H]-	134.357	31661259
DeepCCS	[M+H]+	142.904	30932474
DeepCCS	[M-H]-	139.408	30932474
DeepCCS	[M-2H]-	176.521	30932474
DeepCCS	[M+Na]+	151.952	30932474
AllCCS	[M+H]+	140.0	32859911
AllCCS	[M+H-H2O]+	136.0	32859911
AllCCS	[M+NH4]+	143.6	32859911
AllCCS	[M+Na]+	144.7	32859911
AllCCS	[M-H]-	143.0	32859911
AllCCS	[M+Na-2H]-	145.1	32859911
AllCCS	[M+HCOO]-	147.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3,7-Dimethyloctanal	CC(C)CCCC(C)CC=O	1391.1	Standard polar	33892256
3,7-Dimethyloctanal	CC(C)CCCC(C)CC=O	1093.9	Standard non polar	33892256
3,7-Dimethyloctanal	CC(C)CCCC(C)CC=O	1128.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
3,7-Dimethyloctanal,1TMS,isomer #1	CC(C)CCCC(C)C=CO[Si](C)(C)C	1310.5	Semi standard non polar	33892256
3,7-Dimethyloctanal,1TMS,isomer #1	CC(C)CCCC(C)C=CO[Si](C)(C)C	1294.9	Standard non polar	33892256
3,7-Dimethyloctanal,1TBDMS,isomer #1	CC(C)CCCC(C)C=CO[Si](C)(C)C(C)(C)C	1507.3	Semi standard non polar	33892256
3,7-Dimethyloctanal,1TBDMS,isomer #1	CC(C)CCCC(C)C=CO[Si](C)(C)C(C)(C)C	1507.6	Standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dimethyloctanal GC-MS (Non-derivatized) - 70eV, Positive	splash10-01vx-9300000000-3f24044c9e1df81c2685	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3,7-Dimethyloctanal 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 - 3,7-Dimethyloctanal 10V, Positive-QTOF	splash10-0a4i-1900000000-e3ac9d56e5cde54b03a2	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 20V, Positive-QTOF	splash10-0a4i-9600000000-a17fa6f8ce3a22c4a286	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 40V, Positive-QTOF	splash10-0a4l-9000000000-32d10dac34c0f9d5e488	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 10V, Negative-QTOF	splash10-0a4i-0900000000-6142ef6cba0804a7adb6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 20V, Negative-QTOF	splash10-0a4i-2900000000-594cffae08230f16d555	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 40V, Negative-QTOF	splash10-0006-9300000000-0ea18d460f4c9ec00530	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 10V, Negative-QTOF	splash10-0a4i-0900000000-c0748acad7968d9967f6	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 20V, Negative-QTOF	splash10-0c29-0900000000-46429c9a29a681fef2bd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 40V, Negative-QTOF	splash10-00kf-9100000000-56bb8095a7f257628719	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 10V, Positive-QTOF	splash10-05ur-9100000000-3fc12eb96d87446019f7	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 20V, Positive-QTOF	splash10-052f-9000000000-b3e756e5843736d237ea	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3,7-Dimethyloctanal 40V, Positive-QTOF	splash10-0006-9000000000-a91552fc9ce0e816db28	2021-09-24	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]+)	2023-02-04	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

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

FDB009328

KNApSAcK ID

Not Available

Chemspider ID

99401

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

110747

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1050761

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). EAFUS: Everything Added to Food in the United States.. .

Showing metabocard for 3,7-Dimethyloctanal (HMDB0032241)

MOL for HMDB0032241 (3,7-Dimethyloctanal)

3D MOL for HMDB0032241 (3,7-Dimethyloctanal)

3D SDF for HMDB0032241 (3,7-Dimethyloctanal)

3D-SDF for HMDB0032241 (3,7-Dimethyloctanal)

PDB for HMDB0032241 (3,7-Dimethyloctanal)

3D PDB for HMDB0032241 (3,7-Dimethyloctanal)

SMILES for HMDB0032241 (3,7-Dimethyloctanal)

INCHI for HMDB0032241 (3,7-Dimethyloctanal)

Structure for HMDB0032241 (3,7-Dimethyloctanal)

3D Structure for HMDB0032241 (3,7-Dimethyloctanal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra