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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:42:01 UTC

Update Date

2022-03-07 02:52:54 UTC

HMDB ID

HMDB0031270

Secondary Accession Numbers

HMDB31270

Metabolite Identification

Common Name

1-Nonene

Description

1-Nonene, also known as alpha-nonene or N-non-1-ene, belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds. Thus, 1-nonene is considered to be a hydrocarbon. 1-Nonene has been detected, but not quantified in, fruits. This could make 1-nonene a potential biomarker for the consumption of these foods. 1-Nonene is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 1-Nonene.

Structure

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

COMPND    HMDB0031270
HETATM    1  C1  UNL     1      -4.392  -0.977  -0.501  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.059   0.238  -0.859  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.675   0.723  -0.782  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.719  -0.325  -0.253  1.00  0.00           C  
HETATM    5  C5  UNL     1      -0.343   0.312  -0.229  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.696  -0.688   0.297  1.00  0.00           C  
HETATM    7  C7  UNL     1       2.015   0.020   0.287  1.00  0.00           C  
HETATM    8  C8  UNL     1       3.159  -0.809   0.773  1.00  0.00           C  
HETATM    9  C9  UNL     1       4.413   0.046   0.700  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.631  -1.678  -0.126  1.00  0.00           H  
HETATM   11  H2  UNL     1      -5.399  -1.372  -0.543  1.00  0.00           H  
HETATM   12  H3  UNL     1      -4.816   0.917  -1.226  1.00  0.00           H  
HETATM   13  H4  UNL     1      -2.302   1.001  -1.795  1.00  0.00           H  
HETATM   14  H5  UNL     1      -2.558   1.628  -0.155  1.00  0.00           H  
HETATM   15  H6  UNL     1      -1.693  -1.219  -0.921  1.00  0.00           H  
HETATM   16  H7  UNL     1      -1.956  -0.597   0.802  1.00  0.00           H  
HETATM   17  H8  UNL     1      -0.406   1.195   0.411  1.00  0.00           H  
HETATM   18  H9  UNL     1      -0.111   0.626  -1.266  1.00  0.00           H  
HETATM   19  H10 UNL     1       0.391  -0.867   1.369  1.00  0.00           H  
HETATM   20  H11 UNL     1       0.665  -1.625  -0.254  1.00  0.00           H  
HETATM   21  H12 UNL     1       1.925   0.897   0.975  1.00  0.00           H  
HETATM   22  H13 UNL     1       2.243   0.441  -0.708  1.00  0.00           H  
HETATM   23  H14 UNL     1       3.005  -1.106   1.838  1.00  0.00           H  
HETATM   24  H15 UNL     1       3.313  -1.738   0.211  1.00  0.00           H  
HETATM   25  H16 UNL     1       4.793   0.327   1.698  1.00  0.00           H  
HETATM   26  H17 UNL     1       5.220  -0.466   0.126  1.00  0.00           H  
HETATM   27  H18 UNL     1       4.222   1.001   0.130  1.00  0.00           H  
CONECT    1    2    2   10   11
CONECT    2    3   12
CONECT    3    4   13   14
CONECT    4    5   15   16
CONECT    5    6   17   18
CONECT    6    7   19   20
CONECT    7    8   21   22
CONECT    8    9   23   24
CONECT    9   25   26   27
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
alpha-Nonene	ChEBI
N-Non-1-ene	ChEBI
Nonene	ChEBI
Nonene-(1)	ChEBI
Nonylene	ChEBI
Propylene trimer	ChEBI
a-Nonene	Generator
Α-nonene	Generator
Ichthyotherol	HMDB
Non-1-ene	HMDB

Chemical Formula

C₉H₁₈

Average Molecular Weight

126.2392

Monoisotopic Molecular Weight

126.140850576

IUPAC Name

non-1-ene

Traditional Name

nonene

CAS Registry Number

124-11-8

SMILES

CCCCCCCC=C

InChI Identifier

InChI=1S/C9H18/c1-3-5-7-9-8-6-4-2/h3H,1,4-9H2,2H3

InChI Key

JRZJOMJEPLMPRA-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as unsaturated aliphatic hydrocarbons. These are aliphatic Hydrocarbons that contains one or more unsaturated carbon atoms. These compounds contain one or more double or triple bonds.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Unsaturated hydrocarbons

Sub Class

Unsaturated aliphatic hydrocarbons

Direct Parent

Unsaturated aliphatic hydrocarbons

Alternative Parents

Alkenes

Substituents

Unsaturated aliphatic hydrocarbon
Olefin
Alkene
Acyclic olefin
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkene (CHEBI:77443 )
Hydrocarbons (LMFA11000323 )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0031270)
Cell membrane (HMDB: HMDB0031270)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0031270)

Source

Endogenous

Endogenous (HMDB: HMDB0031270)

Plant

Plant (HMDB: HMDB0031270)

Exogenous

Food

Food (HMDB: HMDB0031270)

Fruit

Fruits (FooDB: FOOD00871)

Exogenous (HMDB: HMDB0031270)

Process

Not Available

Role

Not Available

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-88 °C	Not Available
Boiling Point	146.00 to 148.00 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	0.0011 mg/mL at 25 °C	Not Available
LogP	5.15	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.0036 g/L	ALOGPS
logP	5.14	ALOGPS
logP	4.16	ChemAxon
logS	-4.6	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	43.26 m³·mol⁻¹	ChemAxon
Polarizability	17.56 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]+	129.903	31661259
DarkChem	[M-H]-	126.87	31661259
DeepCCS	[M+H]+	141.221	30932474
DeepCCS	[M-H]-	139.026	30932474
DeepCCS	[M-2H]-	174.634	30932474
DeepCCS	[M+Na]+	149.635	30932474
AllCCS	[M+H]+	134.5	32859911
AllCCS	[M+H-H2O]+	130.2	32859911
AllCCS	[M+NH4]+	138.4	32859911
AllCCS	[M+Na]+	139.5	32859911
AllCCS	[M-H]-	138.5	32859911
AllCCS	[M+Na-2H]-	141.3	32859911
AllCCS	[M+HCOO]-	144.4	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. Predicted by Afia on May 17, 2022.	7.29 minutes	32390414
Predicted by Siyang on May 30, 2022	19.3463 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	6.3 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	2323.9 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	700.4 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	268.1 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	496.4 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	415.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	805.2 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	866.1 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	211.5 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	1724.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	548.8 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	1635.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	629.2 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	519.1 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	727.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	603.5 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	12.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1-Nonene	CCCCCCCC=C	964.5	Standard polar	33892256
1-Nonene	CCCCCCCC=C	880.2	Standard non polar	33892256
1-Nonene	CCCCCCCC=C	879.5	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental GC-MS	GC-MS Spectrum - 1-Nonene CI-B (Non-derivatized)	splash10-0avr-9100000000-fb26f86cbef6e79675bb	2017-09-12	HMDB team, MONA, MassBank	View Spectrum
Experimental GC-MS	GC-MS Spectrum - 1-Nonene CI-B (Non-derivatized)	splash10-0avr-9100000000-fb26f86cbef6e79675bb	2018-05-18	HMDB team, MONA, MassBank	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Nonene GC-MS (Non-derivatized) - 70eV, Positive	splash10-056u-9000000000-bf1e81f19fae94cfa165	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Nonene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1-Nonene 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 - 1-Nonene 10V, Positive-QTOF	splash10-004i-0900000000-3ef540ec3affc6084575	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nonene 20V, Positive-QTOF	splash10-004i-5900000000-7b2bb80241b23eb39499	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nonene 40V, Positive-QTOF	splash10-052f-9000000000-e6fc85ba3e1eea7c8698	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nonene 10V, Negative-QTOF	splash10-004i-0900000000-420e3a30b31e16b59bab	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nonene 20V, Negative-QTOF	splash10-004i-0900000000-88f45a8651a97cf7c55f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nonene 40V, Negative-QTOF	splash10-056r-9500000000-eb6dda58d2c5928e39d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nonene 10V, Positive-QTOF	splash10-0a4i-9000000000-7c243a2685a4ed656d5c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nonene 20V, Positive-QTOF	splash10-0a4l-9000000000-ef33a237da80e0aa55b3	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nonene 40V, Positive-QTOF	splash10-052f-9000000000-03834926e989c0105b93	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nonene 10V, Negative-QTOF	splash10-004i-0900000000-65aa662f717a13bffce5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nonene 20V, Negative-QTOF	splash10-004i-0900000000-65aa662f717a13bffce5	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1-Nonene 40V, Negative-QTOF	splash10-0gb9-9100000000-2d5eaa5931826dc9b520	2021-09-23	Wishart 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

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Nonene

METLIN ID

Not Available

PubChem Compound

31285

PDB ID

Not Available

ChEBI ID

77443

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

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

Showing metabocard for 1-Nonene (HMDB0031270)

MOL for HMDB0031270 (1-Nonene)

3D MOL for HMDB0031270 (1-Nonene)

3D SDF for HMDB0031270 (1-Nonene)

3D-SDF for HMDB0031270 (1-Nonene)

PDB for HMDB0031270 (1-Nonene)

3D PDB for HMDB0031270 (1-Nonene)

SMILES for HMDB0031270 (1-Nonene)

INCHI for HMDB0031270 (1-Nonene)

Structure for HMDB0031270 (1-Nonene)

3D Structure for HMDB0031270 (1-Nonene)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra