tert-Butyl cyanoacetate

HCID 70693CAS 1116-98-9
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)(C)OC(=O)CC#N
InChIKey
BFNYNEMRWHFIMR-UHFFFAOYSA-N
Molecular formula
C7H11NO2
Average molar mass
141.17 g/mol
Monoisotopic mass
141.07897859

Names & identifiers

Preferred name
tert-Butyl cyanoacetate
IUPAC
tert-butyl 2-cyanoacetate
English name
tert-Butyl cyanoacetate
Molecular formula
C7H11NO2
Molecular weight
141.17

Names & synonyms

tert-Butyl cyanoacetatetert-butyl 2-cyanoacetateAcetic acid, cyano-, 1,1-dimethylethyl esterCyanoacetic Acid tert-Butyl EsterAcetic acid, cyano-, tert-butyl esterPWT31M9VDL1,1-dimethylethyl cyanoacetateNSC 1072NSC-1072EINECS 214-243-7UNII-PWT31M9VDLNCCH2C(O)OC(CH3)3
Show more names
T-BUTYL CYANOACETATETert-butyl cyanoacetert-ButylcyanoacetateCyanoaceticacidbutylestertert-ButylCyanoacetate>tert-butyl 2-cyanoethanoatetert-Butyl cyanoacetate, 97%
DTXSID8061501BFNYNEMRWHFIMR-UHFFFAOYSA-Acetic acid, 2-cyano-, 1,1-dimethylethyl esterTERT-BUTYL .ALPHA.-CYANOACETATERefChem:188200DTXCID2033235TERT-BUTYL ALPHA-CYANOACETATE214-243-7

Database identifiers

CAS
1116-98-9
PubChem CID
70693
DTXSID
DTXSID8061501
UNII
PWT31M9VDL
EC Number
214-243-7
Nikkaji
J203.338K

Properties

Computed structural properties

XLogP
1
Topological polar surface area
50.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
3
Heavy atoms
10

Physicochemical properties

Boiling point
40 · 40-42 °C/0.1 mmHg (lit.)
Density
0.988 g/mL · 0.988 g/mL at 20 °C (lit.)
refractive index
20 · n20/D 1.420
Flash point
91 °C · 91°C
storage temp.
2 · 2-8°C
solubility
Difficult to mix.

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 48 reports by companies from 5 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory InformationChemical: Acetic acid, cyano-, 1,1-dimethylethyl ester
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

F
10-21
PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
hs_code
29269090
risk_code
22

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationAcetic acid, 2-cyano-, 1,1-dimethylethyl ester: INACTIVE

Applications

Usestert-Butyl cyanoacetate is used in the synthesis of vinylogous urea and tert-butyl phenylcyanoacrylates. It is also used as a new additive for the sugar nucleoside base coupling step en route to DAPD with improved β-selectivity.

General Descriptiontert-Butyl cyanoacetate undergoes functionalization and decarboxylation to form 3-amino-4-alkyl isoquinolines.

Upstream & downstream products

Suppliers50 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
山东前元高分子材料有限公司18678041314 18765609661 · [email protected]

Related reactions

96 records
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Linked notes

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