CAS 1515-76-0 1,3-Butadienyl acetate (HCID 15195)

이름 및 식별자

우선 이름: 1,3-Butadienyl acetate
IUPAC: buta-1,3-dienyl acetate
영어명: 1-Acetoxy-1,3-butadiene
분자식: C6H8O2
분자량: 112.13

이름 및 동의어

1,3-butadienyl ethanoatebuta-1,3-dienyl acetate1,3-Butadienyl acetate1,3-Butadien-1-ol, 1-acetatebuta-1,3-dien-1-yl acetateacetoxybutadieneacetoxy butadiene1-acetoxy-1,3 butadiene1-acetoxyl-1,3-butadieneSCHEMBL973841NMQQBXHZBNUXGJ-UHFFFAOYSA-NDTXSID401030795

이름 더 보기

1-AcetoxybutadieneButadienyl acetate1-Acetoxy-1,3-butadiene1,3-butadien-1-ol,acetate1,3-BUTADIEN-1-YL ACETATEAcetic acid-1,3-butadienyl(E)-1,3-Butadienyl acetate(1E)-1,3-Butadienyl acetate

NS00045088

데이터베이스 식별자

CAS: 1515-76-0
PubChem CID: 15195
DTXSID: DTXSID401030795
EC Number: 216-159-6

물성

구조 계산 물성

XLogP: 1.2
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 8
형식 전하: 0
복잡도: 114

실험 및 물리화학적 성질

SpringerMaterials PropertiesDensity

물리화학적 성질

끓는 점: 60 · 60-61 °C40 mm Hg(lit.)
밀도: 0.96 g/mL · 0.96 g/mL at 20 °C(lit.)
증기압: 40 mm · 40 mm Hg ( 60 °C)
굴절률: 20 · n20/D 1.47
인화점: 92 °F · 92 °F
저장 조건: 2 · 2-8°C
물리적 상태: 액체
색상: Colorless
BRN: 1743394 · 1743394
InChI: 1S/C6H8O2/c1-3-4-5-8-6(2)7/h3-5H,1H2,2H3/b5-4+
InChIKey: NMQQBXHZBNUXGJ-SNAWJCMRSA-N
SMILES: CC(=O)O\C=C\C=C

화학적 성질

clear colorless to slightly yellow viscous liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 데이터

wgk: 3
rtecs: EJ1225000
ridadr: UN 1992 3/PG 3
독성: skn-rbt 100 mg/24H open AIHAAP 23,95,62
HS 번호: 2915390090
risk_code: 10-21/22-36/37/38
hazard_code: Xn
safety_code: 26-36/37
포장분류: III
위험 등급: 3
기존화학 물질: KE-03744
Hazard Classifications: Acute Tox. 3 DermalAcute Tox. 4 OralEye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 2건

용도1-Acetoxy-1,3-butadiene was used as diene in the following reactions:Diels-Alder reaction with ortho-carbazolequinones to yield benzocarbazolequinone.Diels-Alder reaction with diethyl ketovinylphosphonate, with and without Lewis acid assistance.Diels-Alder reaction with methyl acrylate to yield racemic forms of 2-hydroxy-3-cyclohexenecarboxylic acid. It was used for the reaction with dienophiles such as maleimides, a juglone, a butyne-1,4-dione and methyl 2-(4-methylphenyl)-2H-azirine-3-carboxylate and during visible light photocatalysis. It was also used as reactant during intermolecular oxa-Pictet-Spengler cyclization.

일반 설명1-Acetoxy-1,3-butadiene (1-ABD) can be generated by potassium or sodium acetate catalyzed reaction between crotonaldehyde and acetic anhydride. The product is a mixture of cis and trans forms, that has been confirmed by its physical properties and IR spectra. It is reported to be formed as a major product during the acetoxylation of 1,3-butadiene (BD) in gas-phase in the presence of Pd-KOAc (palladium-potassium acetate) catalyst. 1-ABD participates as 2Π or 4Π diene in cycloaddition reactions. Enantioselective Diels Alder reaction of 2-methoxy-5-methyl-1,4-benzoquinone with 1-ABD in the presence of molecular sieves (mesh size:4) has been reported.