Butyl cyanoacetate

Butyl 2-cyanoacetate · BCYA · n-Butylcyanate · BUTYL CYANOACETATE · AButyl cyanoacetate · N-BUTYL CYANOACETATE · BUTYL CYANOACETATE(N-) · n-Butyl a-cyanoacetate

https://huagongshe.com/ko/chemical/79571

식별자 및 물리적 특성

CAS No.	5459-58-5
분자식	C7H11NO2
평균 분자량	141.17 g/mol
단동위원소 질량	141.07897859 g/mol
SMILES	CCCCOC(=O)CC#N
InChIKey	DJACTCNGCHPGOI-UHFFFAOYSA-N
PubChem CID	79571
ChEMBL	CHEMBL3186378
EC No.	226-730-1
DTXSID	DTXSID1044439

화학 및 물리적 성질

XLogP	1.3
극성 표면적	50.1
수소 결합 공여자 수	0
수소 결합 수용자 수	3
회전 가능 결합 수	5
무거운 원자 수	10
형식 전하	0
복잡도	145
Physical Description	Liquid
끓는 점	230.7 °C
밀도	1
굴절률	n20/D 1.425(lit.)
인화점	189 °F
저장 조건	2-8°C
물리적 상태	투명한 액체
pKa(산도 계수)	3.06±0.10(Predicted)
색상	APHA: ≤60
용해도	섞일 수 없음
InChI	InChI=1S/C7H11NO2/c1-2-3-6-10-7(9)4-5-8/h2-4,6H2,1H3
InChIKey	DJACTCNGCHPGOI-UHFFFAOYSA-N
SMILES	C(OCCCC)(=O)CC#N
NIST	n-Butyl cyanoacetate(5459-58-5)
EPA	Acetic acid, cyano-, butyl ester (5459-58-5)

화학적 성질

Clear liquid

안전 및 규제

GHS 분류	This chemical does not meet GHS hazard criteria for 27.3% (15 of 55) of reports.WarningH312 (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 exposureRespiratory 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.
규제 정보	Chemical: Acetic acid, cyano-, butyl esterAcetic 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/16479Acetic acid, cyano-, butyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and Categories	Acute Tox. 4 (70.9%)Skin Irrit. 2 (72.7%)Eye Irrit. 2 (72.7%)STOT SE 3 (70.9%)

용도

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

일반 설명

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