Butyl cyanoacetate

HCID 79571CAS 5459-58-5
Substructure searchFind similar structures

Basic information

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

Names & identifiers

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

Names & synonyms

Butyl cyanoacetate5459-58-5butyl 2-cyanoacetaten-Butyl cyanoacetateAcetic acid, cyano-, butyl esterCyanoacetic Acid Butyl EsterUNII-F9H6L20VOHDTXSID1044439EINECS 226-730-1Acetic acid, 2-cyano-, butyl esterF9H6L20VOHMFCD00001941
Show more names
BCYAn-ButylcyanateAButyl cyanoacetateBUTYL CYANOACETATE(N-)n-Butyl a-cyanoacetateButyl cyanoacetate 95%Butyl Cyanoacetate >
Cyanoacetic acid n-butyl esterBRN 1761735Butyl cyanoacetate, 95%EC 226-730-1Tox21_302126NSC-24260FS-4205CAS-5459-58-5

Database identifiers

CAS
5459-58-5
PubChem CID
79571
DTXSID
DTXSID1044439
ChEMBL
CHEMBL3186378
UNII
F9H6L20VOH
EC Number
226-730-1
Nikkaji
J134.026C

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
50.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
3
Rotatable bonds
5
Heavy atoms
10

Experimental & physicochemical properties

Physical DescriptionLiquid

Physicochemical properties

Boiling point
230.7 °C · 230.7 °C
Density
1 · 1
refractive index
20 · n20/D 1.425(lit.)
Flash point
189 °F · 189 °F
storage temp.
2 · 2-8°C
form
clear liquid

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 27.3% (15 of 55) of reports.

Warning

H312 (70.9%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (72.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (72.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (70.9%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (70.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 55 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 15 of 55 reports by companies.；There are 3 notifications provided by 40 of 55 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Regulatory Information · 5 items

Chemical: Acetic acid, cyano-, butyl ester

Acetic acid, 2-cyano-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2-cyano-, butyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 09-02-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/16479

Acetic acid, cyano-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (70.9%)；Skin Irrit. 2 (72.7%)；Eye Irrit. 2 (72.7%)；Acute Tox. 4 (70.9%)；STOT SE 3 (70.9%)

Regulatory information

Regulatory Information · 5 items

Chemical: Acetic acid, cyano-, butyl ester

Acetic acid, 2-cyano-, butyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 2-cyano-, butyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 09-02-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/16479

Acetic acid, cyano-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
rtecs
AG3692500
ridadr
UN 3276 6.1/PG 3
hs_code
29269090

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 35,274 lb；2022: 35,274 lb；2021: 141,094 lb；2020: 35,274 lb
Industry UsesIntermediate
General Manufacturing Information · 2 items

Miscellaneous Manufacturing

Acetic acid, 2-cyano-, butyl ester: ACTIVE

Applications

UsesButyl cyanoacetate is used as intermediate for numerous organic syntheses, e.g. alpha-cyanoacrylic adhesives. Product Data Sheet

General Descriptiontert-Butyl cyanoacetate undergoes alkylation with many substituted benzyl and heteroalyl alcohols to form the corressponding alpha-alkylated products.

Upstream & downstream products

Downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]
湖北金梭生物科技有限公司00123456789 · [email protected]

Related reactions

2 records
New reaction record

Linked notes

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