NP-MRD: Showing NP-Card for 1,2,3,4-tetrahydronaphthalene (NP0002776)

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Record Information

Version

2.0

Created at

2020-11-23 19:40:09 UTC

Updated at

2024-09-17 15:45:40 UTC

NP-MRD ID

NP0002776

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,2,3,4-tetrahydronaphthalene

Provided By

BMRB

Description

1,2,3,4-Tetrahydronaphthalene, also known as benzocyclohexane or naphthalene 1,2,3,4-tetrahydride, belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. 1,2,3,4-Tetrahydronaphthalene is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. 1,2,3,4-tetrahydronaphthalene was first documented in 2013 (PMID: 23732916). Based on a literature review a small amount of articles have been published on 1,2,3,4-Tetrahydronaphthalene (PMID: 24325207) (PMID: 34449615) (PMID: 33806101).

Structure

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

View in JSmol View NMR Assignments

Synonyms

Value	Source
Benzocyclohexane	ChEBI
Naphthalene 1,2,3,4-tetrahydride	ChEBI
Tetralene	ChEBI
Tetralin	HMDB
1,2,3,4-Tetrahydronaphthalene	ChEBI

Chemical Formula

C₁₀H₁₂

Average Mass

132.2060 Da

Monoisotopic Mass

132.09390 Da

IUPAC Name

1,2,3,4-tetrahydronaphthalene

Traditional Name

tetralin

CAS Registry Number

Not Available

SMILES

C1CCC2=CC=CC=C2C1

InChI Identifier

InChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2

InChI Key

CXWXQJXEFPUFDZ-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Not Available

Substituents

Not Available

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	207.60 °C. @ 760.00 mm Hg	The Good Scents Company Information System
Water Solubility	94.26 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	3.490	The Good Scents Company Information System

Predicted Properties

Property	Value	Source
logP	3.79	ALOGPS
logP	3.43	ChemAxon
logS	-3.7	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	43.54 m³·mol⁻¹	ChemAxon
Polarizability	16.03 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0244120

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8097

KEGG Compound ID

C14114

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Tetralin

METLIN ID

Not Available

PubChem Compound

8404

PDB ID

Not Available

ChEBI ID

35008

Good Scents ID

rw1144391

References

General References

Lemoine F, Maupin I, Lemee L, Lavoie JM, Lemberton JL, Pouilloux Y, Pinard L: Alternative fuel production by catalytic hydroliquefaction of solid municipal wastes, primary sludges and microalgae. Bioresour Technol. 2013 Aug;142:1-8. doi: 10.1016/j.biortech.2013.04.123. Epub 2013 May 11. [PubMed:23732916 ]
Tomas-Gallardo L, Gomez-Alvarez H, Santero E, Floriano B: Combination of degradation pathways for naphthalene utilization in Rhodococcus sp. strain TFB. Microb Biotechnol. 2014 Mar;7(2):100-13. doi: 10.1111/1751-7915.12096. Epub 2013 Dec 11. [PubMed:24325207 ]
Ouchi T, Yamazaki M, Maeda T, Hotta A: Mechanical Property of Polypropylene Gels Associated with That of Molten Polypropylenes. Gels. 2021 Jul 23;7(3). pii: gels7030099. doi: 10.3390/gels7030099. [PubMed:34449615 ]
Arlt S, Petkovic V, Ludwig G, Eichhorn T, Lang H, Ruffer T, Mijatovic S, Maksimovic-Ivanic D, Kaluderovic GN: Arene Ruthenium(II) Complexes Bearing the kappa-P or kappa-P,kappa-S Ph2P(CH2)3SPh Ligand. Molecules. 2021 Mar 25;26(7). pii: molecules26071860. doi: 10.3390/molecules26071860. [PubMed:33806101 ]

Showing NP-Card for 1,2,3,4-tetrahydronaphthalene (NP0002776)

MOL for NP0002776 (1,2,3,4-tetrahydronaphthalene)

3D MOL for NP0002776 (1,2,3,4-tetrahydronaphthalene)

3D SDF for NP0002776 (1,2,3,4-tetrahydronaphthalene)

3D-SDF for NP0002776 (1,2,3,4-tetrahydronaphthalene)

PDB for NP0002776 (1,2,3,4-tetrahydronaphthalene)

3D PDB for NP0002776 (1,2,3,4-tetrahydronaphthalene)

SMILES for NP0002776 (1,2,3,4-tetrahydronaphthalene)

INCHI for NP0002776 (1,2,3,4-tetrahydronaphthalene)

Structure for NP0002776 (1,2,3,4-tetrahydronaphthalene)

3D Structure for NP0002776 (1,2,3,4-tetrahydronaphthalene)