AFCDB: Biphenyl (FDB012838)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:23 UTC

Update date

2019-11-26 03:07:42 UTC

Primary ID

FDB012838

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Biphenyl

Description

Fungistat, especies for citrus fruits. It is used as food preservative and flavouring agent. Detected in bilberry, wine grape, carrot, peas, rum, potato, bell pepper, tomato, butter, milk, smoked fatty fish, cocoa, coffee, roast peanuts, olive, buckwheat and tamarind. Generally, the fruit packaging is impregnated with biphenyl, which evaporates into the air space surrounding the fruit. Some biphenyl is absorbed by the fruit skins. Biphenyl is found in many foods, some of which are lovage, carrot, alcoholic beverages, and nuts.

CAS Number

92-52-4

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Synonym	Source
Not Available	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	4.02	ALOGPS
logP	3.62	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	1	ChemAxon
Refractivity	51.19 m³·mol⁻¹	ChemAxon
Polarizability	17.96 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

Chemical Formula

C12H10

IUPAC name

1,1'-biphenyl

InChI Identifier

InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

InChI Key

ZUOUZKKEUPVFJK-UHFFFAOYSA-N

Isomeric SMILES

C1=CC=C(C=C1)C1=CC=CC=C1

Average Molecular Weight

154.2078

Monoisotopic Molecular Weight

154.07825032

Classification

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

biphenyls (CHEBI:17097 )
benzenes (CHEBI:17097 )
aromatic fungicide (CHEBI:17097 )
Pesticides (C06588 )
an aromatic compound (BIPHENYL )

Ontology

Physiological effect

Health effect:

Health condition:

Cirrhosis

Nervous system disorders:

Headache

Gastrointestinal disorders:

General disorders and administration site conditions:

Ingestion

Animal

Plant:

Process

Naturally occurring process:

Biological process:

Biochemical pathway:

Asthma

Role

Industrial application:

Food and nutrition:

Flavoring agent

Household products:

Pesticide:

Fungicide

Environmental role:

Biological role:

Nutrient

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 93.46%; H 6.54%	DFC
Melting Point	Mp 71°	DFC
Boiling Point	Bp0.2 70-78°	DFC
Experimental Water Solubility	0.00748 mg/mL at 25 oC	YALKOWSKY,SH & HE,Y (2003)
Experimental logP	4.01	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
EI-MS	Mass Spectrum (Electron Ionization)	splash10-0udi-3900000000-92b73f1f35424a0fd73d	2014-09-20	View Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0udi-8900000000-e5b4f289ac40ae7f058d	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0udi-3900000000-11fa850b6e97cb680edd	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0udi-2900000000-59a470228d72016ea76f	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0udi-0900000000-01b08aa1cb97e4f8749a	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0udi-1900000000-4ed186df67a09ce0650f	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0udi-3900000000-b083707713188a3b56af	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0udi-2900000000-931304319dd9f132e118	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0udi-6900000000-f9f4bb759b70237cae7b	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0a4i-0900000000-5043f3793673c0f94d67	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0udi-0900000000-77f5c79fcaa35c93a5b8	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0udi-8900000000-e5b4f289ac40ae7f058d	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0udi-3900000000-11fa850b6e97cb680edd	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0udi-2900000000-59a470228d72016ea76f	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0udi-0900000000-01b08aa1cb97e4f8749a	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0udi-1900000000-4ed186df67a09ce0650f	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0udi-3900000000-b083707713188a3b56af	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0udi-2900000000-931304319dd9f132e118	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0udi-6900000000-f9f4bb759b70237cae7b	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0a4i-0900000000-5043f3793673c0f94d67	Spectrum
GC-MS	Biphenyl, non-derivatized, GC-MS Spectrum	splash10-0udi-0900000000-77f5c79fcaa35c93a5b8	Spectrum
Predicted GC-MS	Biphenyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udi-1900000000-56e5bf47be0405d6836b	Spectrum
Predicted GC-MS	Biphenyl, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-edde0dcdd8d1f5866932	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-e45b080cc4494ae7ace3	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pdr-3900000000-eeea5f59ba3188214b77	2016-06-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-f405b638fff04b7f3ea6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-f405b638fff04b7f3ea6	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0900000000-5347e97776fd82473263	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-4be39230312831d721f7	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-49244566d5b6e3ac17e6	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ufr-0900000000-d41e8809ac37a183033c	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-8b214a52c8e78f3210f4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0900000000-8b214a52c8e78f3210f4	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0900000000-43cb10c15248f4da21d0	2021-09-22	View Spectrum

NMR

Type	Description	View
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100.41 MHz, CDCl₃, experimental)	Spectrum
1D NMR	¹H NMR Spectrum (1D, CDCl₃, experimental)	Spectrum
1D NMR	¹³C NMR Spectrum (1D, CDCl₃, experimental)	Spectrum

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

17097

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB34437

CRC / DFC (Dictionary of Food Compounds) ID

HMJ12-A:HMJ12-A

EAFUS ID

338

Dr. Duke ID

BIPHENYL|DIPHENYL

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

BNL

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1012421

SuperScent ID

7095

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
central nervous system depressant	35470	A class of drugs producing both physiological and psychological effects through a variety of mechanisms involving the central nervous system.	DUKE
emetic			DUKE
fungistat			DUKE
perfumery	48318	A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.	DUKE
pesticide	25944	Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests.	DUKE

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
geranium	Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695 The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
pungent	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
rose	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
green	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).

Biphenyl (FDB012838)

Structure for FDB012838 (Biphenyl)