tert-Butyl propiolate (HCID 543038)

이름 및 식별자

우선 이름: tert-Butyl propiolate
IUPAC: tert-butyl prop-2-ynoate
영어명: TERT-BUTYL PROPIOLATE
분자식: C7H10O2
분자량: 126.15

이름 및 동의어

tert-Butyl propiolate13831-03-3DTXSID50337479RefChem:896486DTXCID40288567627-220-5tert-butyl prop-2-ynoatePropiolic acid tert-butyl ester2-Propynoic acid, 1,1-dimethylethyl esterMFCD00060100t-butyl propiolateTERT-BUTYLPROPIOLATE

이름 더 보기

1,1-Dimethylethyl 2-propynoate141008ert-Butylpropiolatetert-ButylPropiolate>Propiolicacidbutylestertert-Butyl 2-propynoate

BOC-acetylenePropargylic Acid tert-Butyl Estertert-Butyl Propargylatetert-Butyl propiolate #tert-Butyl propiolate, 98%2-propynoic acid t-butylesterPropynoic acid, t-butyl esterSCHEMBL1060660

데이터베이스 식별자

CAS: 13831-03-3
PubChem CID: 543038
DTXSID: DTXSID50337479
EC Number: 627-220-5
Nikkaji: J208.915G

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 9
형식 전하: 0
복잡도: 153

물리화학적 성질

녹는점: 18 · 18-20 °C (lit.)
끓는 점: 52 · 52-53 °C/27 mmHg (lit.)
밀도: 0.919 g/mL · 0.919 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.418(lit.)
인화점: 82 °F · 82 °F
저장 조건: 2 · Keep in dark place,Inert atmosphere,2-8°C
물리적 상태: 액체
색상: 무색~황색으로 투명함
BRN: 1747175 · 1747175
InChI: InChI=1S/C7H10O2/c1-5-6(8)9-7(2,3)4/h1H,2-4H3
InChIKey: XGTPDIIFEPTULX-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)C#C

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；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

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)

안전 데이터

wgk: 3
ridadr: UN 3272 3/PG 3
HS 번호: 29161995
risk_code: 10-36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
포장분류: II
위험 등급: 3.1
F 고인화성물질: 4.5-10-23
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야

용도TERT-BUTYL PROPIOLATE is used to prepare heterocycles,1,2 alkaloids,3 and unsaturated amino acids.4

일반 설명tert-Butyl propiolate is an ester. It reacts with methimazole to afford tert-butyl (E)-3-(1-methyl-1H-imidazol-2-ylthio) acrylate. Crystallographic data for the lithium enolate of tert-butyl propiolate has been described..