CAS 13361-34-7 2-Ethylhexyl cyanoacetate (HCID 96359)

기본 정보

CAS: 13361-34-7
표준 SMILES: CCCCC(CC)COC(=O)CC#N
InChIKey: ZNYBQVBNSXLZNI-UHFFFAOYSA-N
분자식: C11H19NO2
평균 분자량: 197.27 g/mol
단동위원소 질량: 197.14157885

이름 및 식별자

우선 이름: 2-Ethylhexyl cyanoacetate
IUPAC: 2-ethylhexyl 2-cyanoacetate
영어명: 2-Ethylhexyl cyanoacetate
분자식: C11H19NO2
분자량: 197.27

이름 및 동의어

2-Ethylhexyl cyanoacetate13361-34-7Acetic acid, cyano-, 2-ethylhexyl esterCyanoacetic acid, 2-ethylhexyl ester6D8I2A0O4DDTXSID9044378EINECS 236-425-5Acetic acid, 2-cyano-, 2-ethylhexyl esterEC 236-425-5NSC 69963NSC-69963AI3-07380

이름 더 보기

EHCA2-EHCATHCN-NVAIsooctylcyanateISOOCTYL CYANOACETATE2-Ethylhexylcyanacetat2-cyano-4-ethyloctanoateEthyl Hexyl Cyano Acetate

DTXCID7024378RefChem:471984236-425-52-ethylhexyl 2-cyanoacetate2-ETHYLHEXYLCYANOACETATEMFCD00019843Cyanoacetic Acid 2-Ethylhexyl EsterTox21_302144

데이터베이스 식별자

CAS: 13361-34-7
PubChem CID: 96359
DTXSID: DTXSID9044378
ChEMBL: CHEMBL3182549
UNII: 6D8I2A0O4D
EC Number: 236-425-5
Nikkaji: J213.872G

물성

구조 계산 물성

XLogP: 3.1
극성 표면적: 50.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 8
무거운 원자 수: 14
형식 전하: 0
복잡도: 205

물리화학적 성질

끓는 점: 150 °C11 · 150 °C11 mm Hg(lit.)
밀도: 0.975 g/mL · 0.975 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.438(lit.)
인화점: 109 °C · 109 °C
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.01 · 3.01±0.10(Predicted)
InChI: InChI=1S/C11H19NO2/c1-3-5-6-10(4-2)9-14-11(13)7-8-12/h10H,3-7,9H2,1-2H3
InChIKey: ZNYBQVBNSXLZNI-UHFFFAOYSA-N
SMILES: C(OCC(CC)CCCC)(=O)CC#N
NIST: 2 · Acetic acid, cyano-, 2-ethylhexyl ester(13361-34-7)
EPA: 2 · Acetic acid, cyano-, 2-ethylhexyl ester (13361-34-7)

화학적 성질

CLEAR COLOURLESS LIQUID

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 14.6% (25 of 171) of reports.

Warning

H290 (62%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 171 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.