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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 23:55:41 UTC

Update Date

2023-02-21 17:26:39 UTC

HMDB ID

HMDB0038603

Secondary Accession Numbers

HMDB38603

Metabolite Identification

Common Name

Octyl formate

Description

Octyl formate, also known as octyl methanoate or octyl formic acid, belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol. Based on a literature review a significant number of articles have been published on Octyl formate.

Structure

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

HMDB0038603
     RDKit          3D
Octyl formate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.6476    0.3366   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    0.2691   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -0.1336    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.2339   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -0.6411    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.7744    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    0.5243   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    0.3438   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -0.0476    0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251    0.7317    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    1.8164    1.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -0.6791    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063    0.7477   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902    1.0040    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -0.4051   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    1.3236   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    0.6564    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -1.1166    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    0.7956   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -0.9007   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -1.6241    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    0.0721    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -1.5574   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.0183    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    0.8539   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    1.3109    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -0.3969   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.3089   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264    0.4394    2.1581 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  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
  2 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
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
M  END

HMDB0038603
     RDKit          3D
Octyl formate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.6476    0.3366   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    0.2691   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -0.1336    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.2339   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -0.6411    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.7744    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    0.5243   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    0.3438   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -0.0476    0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251    0.7317    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    1.8164    1.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -0.6791    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063    0.7477   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902    1.0040    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -0.4051   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    1.3236   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    0.6564    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -1.1166    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    0.7956   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -0.9007   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -1.6241    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    0.0721    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -1.5574   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.0183    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    0.8539   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    1.3109    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -0.3969   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.3089   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264    0.4394    2.1581 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  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
  2 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
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
M  END

COMPND    HMDB0038603
HETATM    1  C1  UNL     1      -4.648   0.337  -0.201  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.297   0.269  -0.887  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.279  -0.134   0.153  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.886  -0.234  -0.420  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.033  -0.641   0.712  1.00  0.00           C  
HETATM    6  C6  UNL     1       1.468  -0.774   0.253  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.998   0.524  -0.302  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.411   0.344  -0.739  1.00  0.00           C  
HETATM    9  O1  UNL     1       4.301  -0.048   0.252  1.00  0.00           O  
HETATM   10  C9  UNL     1       4.525   0.732   1.359  1.00  0.00           C  
HETATM   11  O2  UNL     1       3.919   1.816   1.480  1.00  0.00           O  
HETATM   12  H1  UNL     1      -4.925  -0.679   0.157  1.00  0.00           H  
HETATM   13  H2  UNL     1      -5.406   0.748  -0.895  1.00  0.00           H  
HETATM   14  H3  UNL     1      -4.590   1.004   0.692  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.343  -0.405  -1.740  1.00  0.00           H  
HETATM   16  H5  UNL     1      -3.052   1.324  -1.180  1.00  0.00           H  
HETATM   17  H6  UNL     1      -2.253   0.656   0.932  1.00  0.00           H  
HETATM   18  H7  UNL     1      -2.576  -1.117   0.556  1.00  0.00           H  
HETATM   19  H8  UNL     1      -0.595   0.796  -0.782  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.806  -0.901  -1.275  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.322  -1.624   1.082  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.049   0.072   1.543  1.00  0.00           H  
HETATM   23  H12 UNL     1       1.612  -1.557  -0.487  1.00  0.00           H  
HETATM   24  H13 UNL     1       2.077  -1.018   1.146  1.00  0.00           H  
HETATM   25  H14 UNL     1       1.404   0.854  -1.180  1.00  0.00           H  
HETATM   26  H15 UNL     1       1.916   1.311   0.443  1.00  0.00           H  
HETATM   27  H16 UNL     1       3.422  -0.397  -1.591  1.00  0.00           H  
HETATM   28  H17 UNL     1       3.718   1.309  -1.238  1.00  0.00           H  
HETATM   29  H18 UNL     1       5.226   0.439   2.158  1.00  0.00           H  
CONECT    1    2   12   13   14
CONECT    2    3   15   16
CONECT    3    4   17   18
CONECT    4    5   19   20
CONECT    5    6   21   22
CONECT    6    7   23   24
CONECT    7    8   25   26
CONECT    8    9   27   28
CONECT    9   10
CONECT   10   11   11   29
END

HMDB0038603
     RDKit          3D
Octyl formate
 29 28  0  0  0  0  0  0  0  0999 V2000
   -4.6476    0.3366   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2971    0.2691   -0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2794   -0.1336    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.2339   -0.4197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0328   -0.6411    0.7119 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4679   -0.7744    0.2535 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9980    0.5243   -0.3017 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4114    0.3438   -0.7388 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3012   -0.0476    0.2517 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5251    0.7317    1.3588 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9191    1.8164    1.4801 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9249   -0.6791    0.1573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4063    0.7477   -0.8955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5902    1.0040    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3433   -0.4051   -1.7400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0523    1.3236   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2534    0.6564    0.9316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5761   -1.1166    0.5560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5950    0.7956   -0.7817 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8063   -0.9007   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3219   -1.6241    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0494    0.0721    1.5425 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6117   -1.5574   -0.4872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0769   -1.0183    1.1463 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036    0.8539   -1.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    1.3109    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4216   -0.3969   -1.5905 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180    1.3089   -1.2385 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2264    0.4394    2.1581 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
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  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
  2 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
  7 26  1  0
  8 27  1  0
  8 28  1  0
 10 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Octyl formate	ChEBI
Octyl methanoate	ChEBI
N-Octyl formic acid	Generator
Octyl methanoic acid	Generator
Octyl formic acid	Generator
1-Octyl formate	HMDB
FEMA 2809	HMDB
Formic acid, octyl ester	HMDB
N-Octyl methanoate	HMDB
Octyl alcohol, formate	HMDB
Octyl alcohol, formate (6ci)	HMDB
Octyl formiate	HMDB

Chemical Formula

C₉H₁₈O₂

Average Molecular Weight

158.238

Monoisotopic Molecular Weight

158.13067982

IUPAC Name

octyl formate

Traditional Name

formic acid, octyl ester

CAS Registry Number

112-32-3

SMILES

CCCCCCCCOC=O

InChI Identifier

InChI=1S/C9H18O2/c1-2-3-4-5-6-7-8-11-9-10/h9H,2-8H2,1H3

InChI Key

AVBRYQRTMPHARE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty alcohol esters

Direct Parent

Fatty alcohol esters

Alternative Parents

Substituents

Fatty alcohol ester
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 Framework

Aliphatic acyclic compounds

External Descriptors

formate ester (CHEBI:87496 )

Ontology

Cellular substructure

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0038603)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0038603)

Source

Endogenous

Endogenous (HMDB: HMDB0038603)

Plant

Plant (HMDB: HMDB0038603)

Animal

Animal (HMDB: HMDB0038603)

Exogenous

Food

Food (HMDB: HMDB0038603)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Fruit

Berry

Blackberry (FooDB: FOOD00906)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0038603)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0038603)

Lipid metabolism pathway (HMDB: HMDB0038603)

Biochemical process

Lipid transport (HMDB: HMDB0038603)

Role

Biological role

Energy source (HMDB: HMDB0038603)

Industrial application

Food and nutrition

Food additive

Flavoring agent

Flavoring Agent (HMDB: HMDB0038603)

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-39.1 °C	Not Available
Boiling Point	87.00 to 89.00 °C. @ 20.00 mm Hg	The Good Scents Company Information System
Water Solubility	113.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.434 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.066 g/L	ALOGPS
logP	3.82	ALOGPS
logP	2.98	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	-6.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	45.2 m³·mol⁻¹	ChemAxon
Polarizability	19.61 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]+	136.82	31661259
DarkChem	[M-H]-	134.592	31661259
DeepCCS	[M+H]+	143.062	30932474
DeepCCS	[M-H]-	140.275	30932474
DeepCCS	[M-2H]-	176.95	30932474
DeepCCS	[M+Na]+	152.04	30932474
AllCCS	[M+H]+	138.9	32859911
AllCCS	[M+H-H2O]+	134.9	32859911
AllCCS	[M+NH4]+	142.5	32859911
AllCCS	[M+Na]+	143.6	32859911
AllCCS	[M-H]-	141.3	32859911
AllCCS	[M+Na-2H]-	143.3	32859911
AllCCS	[M+HCOO]-	145.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Octyl formate	CCCCCCCCOC=O	1392.8	Standard polar	33892256
Octyl formate	CCCCCCCCOC=O	1108.5	Standard non polar	33892256
Octyl formate	CCCCCCCCOC=O	1183.1	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - Octyl formate EI-B (Non-derivatized)	splash10-052f-9000000000-cbe2919f6eb92dc376af	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - Octyl formate EI-B (Non-derivatized)	splash10-052f-9000000000-cbe2919f6eb92dc376af	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl formate GC-MS (Non-derivatized) - 70eV, Positive	splash10-0cfr-9100000000-c5a8a3ba582beae60b68	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl formate GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Octyl formate 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 - Octyl formate 10V, Positive-QTOF	splash10-0bt9-1900000000-5ab18eb829a1acc316af	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl formate 20V, Positive-QTOF	splash10-03di-6900000000-33e94c85f54a5bf046b4	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl formate 40V, Positive-QTOF	splash10-052f-9000000000-ad3ca0f57f823eca635b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl formate 10V, Negative-QTOF	splash10-0a4i-1900000000-21a82bc0eca516df128e	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl formate 20V, Negative-QTOF	splash10-0a4l-8900000000-a8e90627903f95daffae	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl formate 40V, Negative-QTOF	splash10-0006-9100000000-7a51165d24b48034e4e1	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl formate 10V, Positive-QTOF	splash10-0ac0-9100000000-72c566466cc7c04a57bd	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl formate 20V, Positive-QTOF	splash10-0a4l-9000000000-83ea88c8efd977012ce2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl formate 40V, Positive-QTOF	splash10-0006-9000000000-f3a7f94af17e2e8d9681	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl formate 10V, Negative-QTOF	splash10-056r-0900000000-f798b330078487dc0b3a	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl formate 20V, Negative-QTOF	splash10-0006-9200000000-77c9c3afdf9868ddbf1d	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Octyl formate 40V, Negative-QTOF	splash10-0adl-9400000000-d7c9deebc0478e96629a	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

FDB017994

KNApSAcK ID

Not Available

Chemspider ID

7884

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

8176

PDB ID

Not Available

ChEBI ID

87496

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1007161

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 Octyl formate (HMDB0038603)

MOL for HMDB0038603 (Octyl formate)

3D MOL for HMDB0038603 (Octyl formate)

3D SDF for HMDB0038603 (Octyl formate)

3D-SDF for HMDB0038603 (Octyl formate)

PDB for HMDB0038603 (Octyl formate)

3D PDB for HMDB0038603 (Octyl formate)

SMILES for HMDB0038603 (Octyl formate)

INCHI for HMDB0038603 (Octyl formate)

Structure for HMDB0038603 (Octyl formate)

3D Structure for HMDB0038603 (Octyl formate)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

IR Spectra