부텐(시스-2-)-1,4-디올

2-Butene-1,4-diol, (2Z)-

HCID 643790CAS 110-64-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: OC/C=C\CO
InChIKey: ORTVZLZNOYNASJ-UPHRSURJSA-N
분자식: C4H8O2
평균 분자량: 88.11 g/mol
단동위원소 질량: 88.0524295

개요

See also: Butene-1,4-diol (annotation moved to).

이름 및 식별자

우선 이름: 2-Butene-1,4-diol, (2Z)-
IUPAC: (Z)-but-2-ene-1,4-diol
현지명: 부텐(시스-2-)-1,4-디올
영어명: cis-2-Butene-1,4-diol
분자식: C4H8O2
분자량: 88.11

이름 및 동의어

cis-2-Butene-1,4-Diol6117-80-2(Z)-2-Butene-1,4-diol2-butene-1,4-diol, (2Z)-cis-1,4-Dihydroxy-2-butene(2Z)-but-2-ene-1,4-diol2-Butene-1,4-diol, (Z)-(Z)-2-buten-1,4-diolZA7VGU6SCVEINECS 228-085-12-BUTENE-1,4-DIOL, CIS-RefChem:467479

이름 더 보기

부텐(시스-2-)-1,4-디올2-뷰텐-1,4-다이올2-부텐-1,4-디올Butenediol,95%2-Butene-1,4-diol1,4-Butenediol-[2]1,4-BUTENEDIOL-[Z]Cis-1,4-butanediol

(Z)-but-2-ene-1,4-diolMFCD00002924cis-Butenediolcis-2-buten-1,4-diolcis-but-2-ene-1,4-diol(2Z)-2-Butene-1,4-diolGadobutrol Impurity 15NSC1260

데이터베이스 식별자

CAS: 110-64-5、6117-80-2
PubChem CID: 643790
DTXSID: DTXSID301018106
UNII: ZA7VGU6SCV
EC Number: 228-085-1
Nikkaji: J4.373G

물성

구조 계산 물성

XLogP: -0.8
극성 표면적: 40.5 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 6
형식 전하: 0
복잡도: 34.8

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point

물리화학적 성질

녹는점: 4 · 4-10 °C(lit.)
끓는 점: 235 °C · 235 °C(lit.)
밀도: 1.072 g/mL · 1.072 g/mL at 20 °C(lit.)
증기압: 0.87 Pa · 0.87Pa at 25℃
굴절률: 20 · n20/D 1.479
인화점: 128 °C · 128 °C
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름, 메탄올에 용해됨
산도 계수 (pKa): 13.88 · 13.88±0.10(Predicted)
물리적 상태: 액체
색상: 노란색
수용성: 녹는
BRN: 1679241 · 1679241
안정성: 감광성
InChI: 1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2/b2-1-
InChIKey: ORTVZLZNOYNASJ-OWOJBTEDSA-N
SMILES: [H]\C(CO)=C(/[H])CO
LogP: -0.9 at · -0.9 at 25℃
NIST: 2 · 2-Butene-1,4-diol, (Z)-(6117-80-2)

화학적 성질

clear liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 2% (1 of 49) of reports.

Warning

H302 (95.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: 2-Butene-1,4-diol, (Z)-

Status: Active Update: 01-02-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/12586

cis-2-Butene-1,4-diol: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (95.9%)

안전 데이터

wgk: 3
rtecs: EM4970000
HS 번호: 29053980
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 23-24/25-36-26
기존화학 물질: KE-04080
Hazard Classifications: Acute Tox. 4 OralSTOT RE 2
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 1건

용도cis-2-Butene-1, 4-diol is used as a probe for studying isomerization versus hydrogenation and hydrogenolysis reactions. (DPCB-OMe) efficiently catalyzes cyclodehydration of cis-2-butene-1,4-diol with active methylene compounds to give 2-vinyl-2,3-dihydrofurans in good to high yields. Grubbs's cross metathesis of eugenol with cis-2-butene-1, 4-diol to make a natural product, an organometallic experiment.