기본 정보
- 표준 SMILES
CCCCOC(=O)CC#N- InChIKey
DJACTCNGCHPGOI-UHFFFAOYSA-N- 분자식
- C7H11NO2
- 평균 분자량
- 141.17 g/mol
- 단동위원소 질량
- 141.07897859
이름 및 식별자
- 우선 이름
- Butyl cyanoacetate
- IUPAC
- butyl 2-cyanoacetate
- 영어명
- n-Butyl cyanoacetate
- 분자식
- C7H11NO2
- 분자량
- 141.17
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
5459-58-5- PubChem CID
- 79571
- DTXSID
DTXSID1044439- ChEMBL
CHEMBL3186378- UNII
- F9H6L20VOH
- EC Number
- 226-730-1
- Nikkaji
- J134.026C
물성
구조 계산 물성
- XLogP
- 1.3
- 극성 표면적
- 50.1 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 145
실험 및 물리화학적 성질
물리화학적 성질
- 끓는 점
- 230.7 °C · 230.7 °C
- 밀도
- 1 · 1
- 굴절률
- 20 · n20/D 1.425(lit.)
- 인화점
- 189 °F · 189 °F
- 저장 조건
- 2 · 2-8°C
- 물리적 상태
- 투명한 액체
- 산도 계수 (pKa)
- 3.06 · 3.06±0.10(Predicted)
- 색상
- 60 · APHA: ≤60
- 수용성
- 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
GHS Classification
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.
유해성 정보
Regulatory Information
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
규제 정보
Regulatory Information
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
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- AG3692500
- ridadr
- UN 3276 6.1/PG 3
- HS 번호
- 29269090
- risk_code
- 20/21/22-36/37/38
- hazard_code
- Xn
- safety_code
- 26-27-36/37/39
- 포장분류
- III
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationEye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
General Manufacturing Information
Miscellaneous Manufacturing
Acetic acid, 2-cyano-, butyl ester: ACTIVE
응용 분야
용도Butyl cyanoacetate is used as intermediate for numerous organic syntheses, e.g. alpha-cyanoacrylic adhesives. Product Data Sheet
일반 설명tert-Butyl cyanoacetate undergoes alkylation with many substituted benzyl and heteroalyl alcohols to form the corressponding alpha-alkylated products.
상·하류 제품 정보
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