벤질록시아세톤

1-(Benzyloxy)propan-2-one

HCID 3691284CAS 22539-93-1

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CC(=O)COCc1ccccc1
InChIKey: YHMRKVGUSQWDGZ-UHFFFAOYSA-N
분자식: C10H12O2
평균 분자량: 164.2 g/mol
단동위원소 질량: 164.08372962

이름 및 식별자

우선 이름: 1-(Benzyloxy)propan-2-one
IUPAC: 1-phenylmethoxypropan-2-one
현지명: 벤질록시아세톤
영어명: Benzyloxyacetone
분자식: C10H12O2
분자량: 164.2

이름 및 동의어

1-(Benzyloxy)propan-2-oneRefChem:427122828-028-6Benzyloxyacetone22539-93-11-phenylmethoxypropan-2-one1-Benzyloxy-2-propanone1-(benzyloxy)acetoneMFCD018635361-Benzyloxypropan-2-one2-Propanone, 1-(phenylmethoxy)-SCHEMBL712779

이름 더 보기

벤질록시아세톤3-benzyloxypropanoneBenzyloxyacetone 90%1-(Benzyloxy)propane-2-one1-phenylmethoxy-2-propanone

1-[(phenylmethyl)oxy]-2-propanoneAKOS009157009SY107427EN300-108880Z9061954141-(Benzyloxy)-2-propanone1-BenzyloBenzyloxyacetone, 90%

데이터베이스 식별자

CAS: 22539-93-1
PubChem CID: 3691284
DTXSID: DTXSID10395111
EC Number: 828-028-6
Nikkaji: J325.157H

물성

구조 계산 물성

XLogP: 1.3
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 12
형식 전하: 0
복잡도: 137

실험 및 물리화학적 성질

SpringerMaterials PropertiesChemical shift

물리화학적 성질

끓는 점: 259 °C · 259 °C (lit.)
밀도: 1.04 g/mL · 1.04 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.512(lit.)
인화점: 230 °F · >230 °F
저장 조건: Inert atmosphere,Room Temperature
InChI: InChI=1S/C10H12O2/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3
InChIKey: YHMRKVGUSQWDGZ-UHFFFAOYSA-N
SMILES: C(OCC1=CC=CC=C1)C(=O)C

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야 · 2건

용도Benzyloxyacetone (1-Benzyloxy-2-propanone) may be used in the synthesis of:7-benzyloxy-6-methyl-5-hepten-1-yne(Z)-2-methylhept-2-en-6-yn-1-o1(S)-(+)-1,2-propanediol, 1-benzyl etherIt may be used as a starting material in synthesizing (2S,4RS)-4-acetoxy-2-[(benzyloxy)methyl]-2-methyldioxolane and (2R,4RS)-4-acetoxy-2-[(benzyloxy)methyl]-2-methyldioxolane.

일반 설명Benzyloxyacetone (α-Benzyloxyacetone) is an α-substituted acetone. It undergoes direct aldol reaction with 4-nitrobenzaldehyde in the presence of (S)-BINAM-L-prolinamide/benzoic acid to form predominantly the syn-diasteroisomer.