tert-Butyl phenylacetate
PubChem CID
316203
Structure
Molecular Formula
Synonyms
- tert-butyl 2-phenylacetate
- 16537-09-0
- tert-Butyl phenylacetate
- tert-Butyl benzeneacetate
- Phenyl-acetic acid tert-butyl ester
Molecular Weight
192.25 g/mol
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Dates
- Create:2005-03-26
- Modify:2025-01-18
Chemical Structure Depiction
tert-butyl 2-phenylacetate
Computed by Lexichem TK 2.7.0 (PubChem release 2021.10.14)
InChI=1S/C12H16O2/c1-12(2,3)14-11(13)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
QROFQHQXTMKORN-UHFFFAOYSA-N
Computed by InChI 1.0.6 (PubChem release 2021.10.14)
CC(C)(C)OC(=O)CC1=CC=CC=C1
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)
C12H16O2
Computed by PubChem 2.2 (PubChem release 2021.10.14)
16537-09-0
- tert-butyl 2-phenylacetate
- 16537-09-0
- tert-Butyl phenylacetate
- tert-Butyl benzeneacetate
- Phenyl-acetic acid tert-butyl ester
- Benzeneacetic acid, 1,1-dimethylethyl ester
- MFCD19600048
- t-butyl phenylacetate
- Acetic acid, phenyl-, tert-butyl ester
- t-butyl phenyl acetate
- SCHEMBL1346095
- DTXSID40311506
- NSC243709
- AKOS013212442
- NSC-243709
- SB34126
- Benzeneacetic acid,1-dimethylethyl ester
- SY140087
- Q63399061
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
192.25 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
XLogP3
Property Value
2.8
Reference
Computed by XLogP3 3.0 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Donor Count
Property Value
0
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Rotatable Bond Count
Property Value
4
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Exact Mass
Property Value
192.115029749 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Monoisotopic Mass
Property Value
192.115029749 Da
Reference
Computed by PubChem 2.2 (PubChem release 2021.10.14)
Property Name
Topological Polar Surface Area
Property Value
26.3 Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
Property Name
Heavy Atom Count
Property Value
14
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
185
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2021.10.14)
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)
MoNA ID
MS Category
Experimental
MS Type
GC-MS
MS Level
MS1
Instrument
JEOL JMS-D-300
Instrument Type
EI-B
Ionization Mode
positive
Top 5 Peaks
57 99.99
92 19.60
41 16.40
65 9.30
119 9.30
License
CC BY-NC-SA
NIST Number
163225
Library
Main library
Total Peaks
68
m/z Top Peak
57
m/z 2nd Highest
91
m/z 3rd Highest
41
Thumbnail
Accession ID
Authors
KURARAY CO., LTD.
Instrument
JEOL JMS-D-300
Instrument Type
EI-B
MS Level
MS
Ionization Mode
POSITIVE
Ionization
ENERGY 70 eV
Top 5 Peaks
57 999
92 196
41 164
65 93
119 93
License
CC BY-NC-SA
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)
PubMed Count
Patents are available for this chemical structure:
https://patentscope.wipo.int/search/en/result.jsf?inchikey=QROFQHQXTMKORN-UHFFFAOYSA-N
- DTP/NCILICENSEUnless otherwise indicated, all text within NCI products is free of copyright and may be reused without our permission. Credit the National Cancer Institute as the source.https://www.cancer.gov/policies/copyright-reuse
- EPA DSSToxtert-butyl 2-phenylacetatehttps://comptox.epa.gov/dashboard/DTXSID40311506CompTox Chemicals Dashboard Chemical Listshttps://comptox.epa.gov/dashboard/chemical-lists/
- Japan Chemical Substance Dictionary (Nikkaji)
- MassBank EuropeTERT-BUTYL PHENYLACETATEhttps://massbank.eu/MassBank/Result.jsp?inchikey=QROFQHQXTMKORN-UHFFFAOYSA-N
- MassBank of North America (MoNA)LICENSEThe content of the MoNA database is licensed under CC BY 4.0.https://mona.fiehnlab.ucdavis.edu/documentation/license
- NIST Mass Spectrometry Data CenterLICENSEData covered by the Standard Reference Data Act of 1968 as amended.https://www.nist.gov/srd/public-lawBenzeneacetic acid, 1,1-dimethylethyl esterhttp://www.nist.gov/srd/nist1a.cfm
- SpectraBaseACETIC ACID, PHENYL-, tert-BUTYL ESTERhttps://spectrabase.com/spectrum/9DQwkz9dTaltert-Butyl Phenylacetatehttps://spectrabase.com/spectrum/5kQliorvKQ5PHENYLACETIC ACID, tert-BUTYL ESTERhttps://spectrabase.com/spectrum/16Xad6rJs2Dphenylacetic acid, tert-butyl esterhttps://spectrabase.com/spectrum/GnsfGB1XqXvPHENYLACETIC ACID, tert-BUTYL ESTERhttps://spectrabase.com/spectrum/J3TvwqsTlbEPHENYLACETIC_ACID-TERT.-BUTYLESTERhttps://spectrabase.com/spectrum/9BmaiThvRtIPHENYLACETIC ACID, tert-BUTYL ESTERhttps://spectrabase.com/spectrum/FpuTUXS7RjZ
- Springer Nature
- SpringerMaterialsPhenyl-acetic acid tert-butyl esterhttps://materials.springer.com/substanceprofile/docs/smsid_awositmexbjkjfcp
- 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/
- Wikidatatert-butyl 2-phenylacetatehttps://www.wikidata.org/wiki/Q63399061
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
- PATENTSCOPE (WIPO)SID 388328850https://pubchem.ncbi.nlm.nih.gov/substance/388328850
- NCBI
CONTENTS