1-tert-Butyl-3-ethylbenzene
PubChem CID
139753
Structure
Chemical Safety
Molecular Formula
Synonyms
- 1-tert-Butyl-3-ethylbenzene
- 14411-56-4
- Benzene, 1-(1,1-dimethylethyl)-3-ethyl-
- 1-(tert-butyl)-3-ethylbenzene
- 1-t-Butyl-3-ethylbenzene
Molecular Weight
162.27 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
- Create:2005-03-27
- Modify:2025-01-18
Chemical Structure Depiction
1-tert-butyl-3-ethylbenzene
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
InChI=1S/C12H18/c1-5-10-7-6-8-11(9-10)12(2,3)4/h6-9H,5H2,1-4H3
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
MUJPTTGNHRHIPH-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
CCC1=CC(=CC=C1)C(C)(C)C
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H18
Computed by PubChem 2.2 (PubChem release 2024.11.20)
14411-56-4
- 1-tert-Butyl-3-ethylbenzene
- 14411-56-4
- Benzene, 1-(1,1-dimethylethyl)-3-ethyl-
- 1-(tert-butyl)-3-ethylbenzene
- 1-t-Butyl-3-ethylbenzene
- 1-(1,1-dimethylethyl)-3-ethylbenzene
- MFCD00060845
- Benzene,1-(1,1-dimethylethyl)-3-ethyl-
- 1-tert-butyl-3-ethyl-benzene
- DTXSID20162619
- AS-76524
- DB-042720
- B1739
- CS-0334086
- NS00113813
- D88851
- A808176
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
162.27 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
4.4
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
162.140850574 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
162.140850574 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
0 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
12
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
129
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.10.14)
Semi-standard non-polar
1142 , 1142
Standard polar
1380 , 1389 , 1389 , 1397 , 1412
NIST Number
109788
Library
Main library
Total Peaks
75
m/z Top Peak
147
m/z 2nd Highest
119
m/z 3rd Highest
162
Thumbnail
NIST Number
113590
Library
Replicate library
Total Peaks
56
m/z Top Peak
147
m/z 2nd Highest
119
m/z 3rd Highest
91
Thumbnail
Follow these links to do a live 2D search or do a live 3D search for this compound, sorted by annotation score. This section is deprecated (see here for details), but these live search links provide equivalent functionality to the table that was previously shown here.
Same Parent, Exact Count
Mixtures, Components, and Neutralized Forms Count
Similar Compounds (2D)
Similar Conformers (3D)
Pictogram(s)
Signal
Warning
GHS Hazard Statements
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement Codes
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)
ECHA C&L Notifications Summary
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Flam. Liq. 3 (100%)
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=MUJPTTGNHRHIPH-UHFFFAOYSA-N
- ChemIDplus1-t-Butyl-3-ethylbenzenehttps://pubchem.ncbi.nlm.nih.gov/substance/?source=chemidplus&sourceid=0014411564ChemIDplus Chemical Information Classificationhttps://pubchem.ncbi.nlm.nih.gov/source/ChemIDplus
- EPA DSSTox1-t-Butyl-3-ethylbenzenehttps://comptox.epa.gov/dashboard/DTXSID20162619CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- European Chemicals Agency (ECHA)LICENSEUse of the information, documents and data from the ECHA website is subject to the terms and conditions of this Legal Notice, and subject to other binding limitations provided for under applicable law, the information, documents and data made available on the ECHA website may be reproduced, distributed and/or used, totally or in part, for non-commercial purposes provided that ECHA is acknowledged as the source: "Source: European Chemicals Agency, http://echa.europa.eu/". Such acknowledgement must be included in each copy of the material. ECHA permits and encourages organisations and individuals to create links to the ECHA website under the following cumulative conditions: Links can only be made to webpages that provide a link to the Legal Notice page.https://echa.europa.eu/web/guest/legal-notice1-tert-Butyl-3-ethylbenzenehttps://echa.europa.eu/substance-information/-/substanceinfo/100.203.1191-tert-Butyl-3-ethylbenzene (EC: 678-029-9)https://echa.europa.eu/information-on-chemicals/cl-inventory-database/-/discli/details/208053
- Japan Chemical Substance Dictionary (Nikkaji)
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawBenzene, 1-(1,1-dimethylethyl)-3-ethyl-http://www.nist.gov/srd/nist1a.cfm
- SpectraBase1-t-Butyl-3-ethylbenzenehttps://spectrabase.com/spectrum/3JOoertrrEu
- Springer Nature
- SpringerMaterials1-(1,1-dimethylethyl)-3-ethylbenzenehttps://materials.springer.com/substanceprofile/docs/smsid_gajuaiqstvrvxkqj
- Thieme ChemistryLICENSEThe Thieme Chemistry contribution within PubChem is provided under a CC-BY-NC-ND 4.0 license, unless otherwise stated.https://creativecommons.org/licenses/by-nc-nd/4.0/
- Wikidata1-t-Butyl-3-ethylbenzenehttps://www.wikidata.org/wiki/Q83031328
- PubChem
- GHS Classification (UNECE)GHS Classification Treehttp://www.unece.org/trans/danger/publi/ghs/ghs_welcome_e.html
- NORMAN Suspect List ExchangeLICENSEData: CC-BY 4.0; Code (hosted by ECI, LCSB): Artistic-2.0https://creativecommons.org/licenses/by/4.0/NORMAN Suspect List Exchange Classificationhttps://www.norman-network.com/nds/SLE/
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 403382875https://pubchem.ncbi.nlm.nih.gov/substance/403382875
CONTENTS