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540-88-5 molecular structure
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tert-butyl acetate

ChemBase ID: 103086
Molecular Formular: C6H12O2
Molecular Mass: 116.15828
Monoisotopic Mass: 116.08372962
SMILES and InChIs

SMILES:
CC(=O)OC(C)(C)C
Canonical SMILES:
CC(=O)OC(C)(C)C
InChI:
InChI=1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3
InChIKey:
WMOVHXAZOJBABW-UHFFFAOYSA-N

Cite this record

CBID:103086 http://www.chembase.cn/molecule-103086.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl acetate
IUPAC Traditional name
tert-butyl acetate
Synonyms
tert-BUTYL ACETATE
Acetic acid tert-butyl ester
t-BUTYLACETATE
acetic acid tert-butyl estert-butyl acetate
TBAc
tert-Butyl acetate
乙酸叔丁酯
CAS Number
540-88-5
EC Number
208-760-7
MDL Number
MFCD00008807
Beilstein Number
1699506
Merck Index
141537
PubChem SID
24869333
24892097
162091214
PubChem CID
10908
Chemspider ID
10446
Wikipedia Title
Tert-Butyl_acetate

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.97650796  LogD (pH = 7.4) 0.97650796 
Log P 0.97650796  Molar Refractivity 31.2184 cm3
Polarizability 12.552849 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
0.8 wt% at 22 °C in water expand Show data source
Apperance
Colourless liquid with fruity odour expand Show data source
Melting Point
-62°C expand Show data source
Boiling Point
94-96°C expand Show data source
97-98 °C(lit.) expand Show data source
97–98 °C (370–371 K, 207–208 °F) expand Show data source
98 °C (208 °F) expand Show data source
98°C expand Show data source
Flash Point
16 °C expand Show data source
4°C(39°F) expand Show data source
60.8 °F expand Show data source
Density
0.863 expand Show data source
0.866 g/cm3, liquid expand Show data source
0.866 g/mL at 20 °C(lit.) expand Show data source
0.867 at 20 °C (water = 1) expand Show data source
0.867 g/ml expand Show data source
Refractive Index
1.3865 expand Show data source
n20/D 1.386(lit.) expand Show data source
n20/D 1.387 expand Show data source
Vapor Density
4.0 (air = 1) expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
AF7400000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
UN Number
1123 expand Show data source
3082 expand Show data source
UN1123 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
9 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
III expand Show data source
Australian Hazchem
2X expand Show data source
Risk Statements
11-66 expand Show data source
R:11-58-66 expand Show data source
R:58-11-66 expand Show data source
Safety Statements
16-23-25-29-33 expand Show data source
S:16-23-25-29-33-61 expand Show data source
EU Hazard Identification Number
10 expand Show data source
Emergency Response Guidebook(ERG) Number
171 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Danger expand Show data source
Main Hazard
Flammable expand Show data source
GHS Hazard statements
H225 expand Show data source
GHS Precautionary statements
P210 expand Show data source
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1123 3/PG 2 expand Show data source
Supplemental Hazard Statements
Repeated exposure may cause skin dryness or cracking. expand Show data source
Purity
≥99% expand Show data source
≥99.0% (GC) expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3COOC(CH3)3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150536 external link
Reagent to convert N-protected amino acids into t-butyl esters that are resistant to ammonolysis, hydrolysis, and hydrogenolysis.
MP Biomedicals - 05211677 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - B88209 external link
Packaging
5, 100, 500 mL in glass bottle
Sigma Aldrich - 45880 external link
Other Notes
Reagent used for the synthesis of tert-butyl esters1,2

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Amino acids can be protected as their t-butyl esters, without prior N-protection, in the presence of perchloric acid in 1,4-dioxane: Liebigs Ann. Chem., 646, 134 (1961); or tosic acid and excess sulfuric acid: Org. Prep. Proced. Int., 18, 13 (1986). See Appendix 6. Mild transesterification of, e.g. methyl esters to the t-butyl analogues in the presence of catalytic KO-t-Bu has been reported: J. Org. Chem., 62, 8240 (1997).
  • • For lithiation with LDA and addition to acetone in quantitative yield, see: J. Am. Chem. Soc., 95, 3050 (1973). Coupling of the lithio-derivative with esters gives high yields of t-butyl 3-oxoalkanoates: Synthesis, 45 (1985).
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PATENTS

PATENTS

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INTERNET

INTERNET

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