Showing Compound Ethyl benzene (FDB004763)

Record Information

Version

1.0

Creation date

2010-04-08 22:06:23 UTC

Update date

2019-11-26 03:00:13 UTC

Primary ID

FDB004763

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Ethyl benzene

Description

Ethyl benzene, also known as ethylbenzol or alpha-methyltoluene, belongs to benzene and substituted derivatives class of compounds. Those are aromatic compounds containing one monocyclic ring system consisting of benzene. Ethyl benzene can be found in black walnut and safflower, which makes ethyl benzene a potential biomarker for the consumption of these food products. Ethyl benzene can be found primarily in blood and feces. Ethyl benzene exists in all eukaryotes, ranging from yeast to humans. Ethyl benzene is formally rated as possibly a carcinogenic (IARC 2B) potentially toxic compound. Ethyl benzene is an organic compound with the formula C6H5CH2CH3. It is a highly flammable, colorless liquid with an odor similar to that of gasoline. This monocyclic aromatic hydrocarbon is important in the petrochemical industry as an intermediate in the production of styrene, the precursor to polystyrene, a common plastic material. In 2012, more than 99% of ethylbenzene produced was consumed in the production of styrene. Ethyl benzene is also used to make other chemicals, in fuel, and as a solvent in inks, rubber adhesives, varnishes, and paints. Ethyl benzene exposure can be determined by testing for the breakdown products in urine . Following oral exposure, a gastric lavage is recommended. Protect airway by placement in Trendelenburg and left lateral decubitus position or by endotracheal intubation. Control any seizures first. Following inhalation, move patient to fresh air. Monitor for respiratory distress. If cough or difficulty breathing develops, evaluate for respiratory tract irritation, bronchitis, or pneumonitis. Administer oxygen and assist ventilation as required. Following eye exposure, irrigate exposed eyes with copious amounts of room temperature water for at least 15 minutes. In case of dermal exposure, remove contaminated clothing and wash exposed area thoroughly with soap and water. Treat dermal irritation or burns with standard topical therapy. Patients developing dermal hypersensitivity reactions may require treatment with systemic or topical corticosteroids or antihistamines. Some chemicals can produce systemic poisoning by absorption through intact skin. Carefully observe patients with dermal exposure for the development of any systemic signs or symptoms and administer symptomatic treatment as necessary (T36) (T3DB).

CAS Number

100-41-4

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
alpha-Methyltoluene	ChEBI
Aethylbenzol	ChEBI
Ethylbenzol	ChEBI
Ethylenzene	ChEBI
Phenylethane	ChEBI
a-Methyltoluene	Generator
Α-methyltoluene	Generator
1-Ethylbenzene	HMDB
EB	HMDB
Ethylbenzene	HMDB
α-methyltoluene	biospider
Aethylbenzol(german)	biospider
Alpha-methyltoluene	biospider
Aromatic hydrocarbons, C12-20	biospider
Aromatic hydrocarbons, C12-2O	biospider
Benzene, ethenyl	biospider
Benzene, ethyl-	biospider
Benzene, ethyl-, benzylated	biospider
Ethyl benzene	biospider
Ethyl benzene(dot)	biospider
Ethyl-benzene	biospider
Ethylbenzeen	biospider
Ethylbenzene [un1175] [flammable Liquid]	biospider
Etilbenzene	biospider
Etylobenzen	biospider
ghl.PD_Mitscher_leg0.1024	biospider
HSDB 84	biospider
PYL	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.14 g/L	ALOGPS
logP	3.27	ALOGPS
logP	2.93	ChemAxon
logS	-2.9	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	35.7 m³·mol⁻¹	ChemAxon
Polarizability	12.89 Å³	ChemAxon
Number of Rings	1	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

C8H10

IUPAC name

ethylbenzene

InChI Identifier

InChI=1S/C8H10/c1-2-8-6-4-3-5-7-8/h3-7H,2H2,1H3

InChI Key

YNQLUTRBYVCPMQ-UHFFFAOYSA-N

Isomeric SMILES

CCC1=CC=CC=C1

Average Molecular Weight

106.165

Monoisotopic Molecular Weight

106.07825032

Classification

Description

Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Aromatic hydrocarbon
Unsaturated hydrocarbon
Hydrocarbon
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

alkylbenzene (CHEBI:16101 )
an aromatic compound (ETHYLBENZENE )

Ontology

Physiological effect

Health effect:

Health condition:

Dizziness

General disorders and administration site conditions:

Pain

Nervous system disorders:

Headache

Respiratory, thoracic and mediastinal disorders:

Cough

Hepatobiliary disorders:

Hepatitis

Observation:

Drowsiness

Disposition

Source:

Environmental:

Tobacco smoke

Route of exposure:

Parenteral:

Enteral:

Ingestion

Biological location:

Subcellular:

Biofluid and excreta:

Process

Naturally occurring process:

Biological process:

Biochemical pathway:

Asthma

Role

Environmental role:

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	liquid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	-94.9 oC
Boiling Point	Not Available
Experimental Water Solubility	0.169 mg/mL at 25 oC	SANEMASA,I et al. (1982)
Experimental logP	3.15	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)	splash10-0006-9100000000-1cec483f116a110c0c16	2014-09-20	View Spectrum
GC-MS	Ethyl benzene, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-e311097b1353d1f46e6e	Spectrum
GC-MS	Ethyl benzene, non-derivatized, GC-MS Spectrum	splash10-0006-9200000000-c2b5306fbaeb48134d6b	Spectrum
GC-MS	Ethyl benzene, non-derivatized, GC-MS Spectrum	splash10-0a4i-1900000000-ff5c54f00a3ae0d72793	Spectrum
GC-MS	Ethyl benzene, non-derivatized, GC-MS Spectrum	splash10-0006-9000000000-e311097b1353d1f46e6e	Spectrum
GC-MS	Ethyl benzene, non-derivatized, GC-MS Spectrum	splash10-0006-9200000000-c2b5306fbaeb48134d6b	Spectrum
GC-MS	Ethyl benzene, non-derivatized, GC-MS Spectrum	splash10-0a4i-1900000000-ff5c54f00a3ae0d72793	Spectrum
Predicted GC-MS	Ethyl benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-052f-9300000000-c7e86064f086caf02674	Spectrum
Predicted GC-MS	Ethyl benzene, 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-0900000000-3d28e81794c61465b233	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1900000000-ea2447a1e61e24730a44	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9100000000-1824048a45b025a1f4aa	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-8ca4acb96694435a7851	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-5b9ea9d3d5b6f3bbb587	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a70-9600000000-dc68589987b1b4f1e625	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-f8066873e5f243968d61	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-056r-9300000000-2aecf2aac0a60843c353	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ou-9000000000-2708ae8f35c96209bba0	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-861947f0491f909a2588	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2900000000-1204b096ce8c38491d80	2021-10-12	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-fc58e0949de9ca4842ff	2021-10-12	View Spectrum

NMR

Type	Description		View
1D NMR	¹H NMR Spectrum (1D, 90 MHz, CDCl₃, experimental)		Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25.16 MHz, CDCl₃, experimental)		Spectrum

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

C07111

Pubchem Compound ID

7500

Pubchem Substance ID

Not Available

ChEBI ID

16101

Phenol-Explorer ID

Not Available

DrugBank ID

DB01722

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

ETHYLBENZENE

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

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

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

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).

Showing Compound Ethyl benzene (FDB004763)

Structure for FDB004763 (Ethyl benzene)