3-Butene-1,2-diol (HCID 10338)

개요

major industrial chemical; structure given in first source

이름 및 식별자

우선 이름: 3-Butene-1,2-diol
IUPAC: but-3-ene-1,2-diol
영어명: 3-Butene-1,2-diol
분자식: C4H8O2
분자량: 88.11

이름 및 동의어

3-BUTENE-1,2-DIOL497-06-33,4-Dihydroxy-1-butene1,2-Dihydroxy-3-butenePP8001HM3TRefChem:499468207-835-1but-3-ene-1,2-diol1-Butene-3,4-diolMFCD0023941086161-40-23,4-Dihydroxy-1-butene; Erythrol;

이름 더 보기

ErythrolEPB(TM) DIOL3-buten-1,2-diolR,S-3-BUTENE-1,2-DIOL(±)-3-Butene-1,2-Diol

EINECS 207-835-1Butene glycolAI3-07552CCRIS 9376( inverted exclamation markA)-3-Butene-1,2-diolUNII-PP8001HM3TSCHEMBL93405SCHEMBL4634738

데이터베이스 식별자

CAS: 497-06-3、86161-40-2
PubChem CID: 10338
DTXSID: DTXSID60870564
UNII: PP8001HM3T
EC Number: 207-835-1
Nikkaji: J25.059G

물성

구조 계산 물성

XLogP: -0.5
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: 42.8

실험 및 물리화학적 성질

PolymersPlastics & Rubber -> Other Monomers

Vapor Pressure0.24 [mmHg]

Physical DescriptionClear colorless liquid with a mild odor of alcohol; [Acros Organics MSDS]

물리화학적 성질

녹는점: 15.1 °C · 15.1°C (estimate)
끓는 점: 195 °C/733 · 195 °C/733 mmHg (lit.)
밀도: 1.047 g/mL · 1.047 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.462
인화점: 222 °F · 222 °F
저장 조건: -20 °C · Amber Vial, -20°C Freezer, Under inert atmosphere
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 기름
산도 계수 (pKa): 13.68 · 13.68±0.20(Predicted)
Specific Gravity: 1.047 · 1.047
색상: 무색의
BRN: 1633578 · 1633578
Henry's Law Constant: 7.8 · 7.8×102 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: InChI=1S/C4H8O2/c1-2-4(6)3-5/h2,4-6H,1,3H2
InChIKey: ITMIAZBRRZANGB-UHFFFAOYSA-N
SMILES: C(O)C(O)C=C

화학적 성질

clear colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards Summary · 1건

Causes changes in urine in 4-week inhalation studies of rats and mice; Causes other liver changes and hypoglycemia in acute intraperitoneal studies of mice; Intraperitoneal LD50 (rat) = 250 mg/kg; [RTECS] A reactive monomer that gradually polymerizes at room temperature; An irritant; [Acros Organics MSDS] See 1,4-Dihydroxy-2-butene and 3-Buten-2-ol.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

안전 데이터

wgk: 3
risk_code: 36/37/38-20/21/22
hazard_code: Xn
safety_code: 36
기존화학 물질: KE-04079
F 고인화성물질: 10
Hazard Classifications: Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 Oral
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

UsesMajor industrial chemical. [ChemIDplus]

응용 분야 · 2건

용도Decomposition product of Erythritol.

일반 설명3,4-Dihydroxy-1-butene, also known as 3-butene-1,2-diol (BDdiol), is a metabolite of 1,3-butadiene. It forms the precursor for synthesizing different chiral building blocks. BDdiol can undergo oxidation to form hydroxymethylvinyl ketone (HMVK). 1,2-epoxy-3-butene (EB) on hydrolysis in the presence of epoxide hydrolases (EH) forms BDdiol.