Bovine Metabolome Database: Showing metabocard for N-Heptane (BMDB0063672)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2020-02-10 19:45:37 UTC

Update Date

2020-04-22 15:54:38 UTC

BMDB ID

BMDB0063672

Secondary Accession Numbers

BMDB63672

Metabolite Identification

Common Name

N-Heptane

Description

N-Heptane, also known as CH3-[CH2]5-CH3 or heptan, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. Thus, N-heptane is considered to be a hydrocarbon. Based on a literature review very few articles have been published on N-Heptane.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CH3-[CH2]5-CH3	ChEBI
Heptan	ChEBI
Dipropyl methane	HMDB
Dipropylmethane	HMDB
Heptane	HMDB
N-Heptane, ion (1+)	MeSH, HMDB
N-Heptane	ChEBI

Chemical Formula

C₇H₁₆

Average Molecular Weight

100.2019

Monoisotopic Molecular Weight

100.125200512

IUPAC Name

heptane

Traditional Name

heptane

CAS Registry Number

Not Available

SMILES

CCCCCCC

InChI Identifier

InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3

InChI Key

IMNFDUFMRHMDMM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkane (CHEBI:43098 )
Hydrocarbons (LMFA11000575 )
a small molecule (CPD-9286 )

Ontology

Status

Detected but not Quantified

Origin

Endogenous

Exogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Cell membrane
Membrane

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
logP	4.33	ALOGPS
logP	3.58	ChemAxon
logS	-4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	34.01 m³·mol⁻¹	ChemAxon
Polarizability	14.34 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-f0cc7fc3d738a53fb2f4	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-701ce932ab165d8e8bb5	View in MoNA
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-052b-9000000000-cd5fb3334021134f2ac9	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-f0cc7fc3d738a53fb2f4	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-701ce932ab165d8e8bb5	View in MoNA
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-052b-9000000000-cd5fb3334021134f2ac9	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0kkc-9100000000-54d45cd9fca349510945	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-0d9528de84b11f1ec6bf	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2900000000-f021ed32f7b9cdc6c15b	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-dcfff968540e615c2980	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-26a47f728c33c4333d1a	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-238ea0d3b7dc86b14383	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-7b67d034dc68406ac86c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pb9-9400000000-e1df3b63528592bd1e35	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-3b2080aa0487a1674b28	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-7924826c9a569fedc90c	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9000000000-80e849e93a9e1a130719	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-8f0b23f740ece2564fcb	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-41dbc058bfa29e469bb2	View in MoNA
MS	Mass Spectrum (Electron Ionization)	splash10-002f-9000000000-f1e9fbc0c33d09ed3af0	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)	Not Available	View in JSpectraViewer