2-Propanone, 1-(3,4-dimethoxyphenyl)-

HCID 69896CAS 776-99-8

기본 정보

표준 SMILES: COc1ccc(CC(C)=O)cc1OC
InChIKey: UMYZWICEDUEWIM-UHFFFAOYSA-N
분자식: C11H14O3
평균 분자량: 194.23 g/mol
단동위원소 질량: 194.0942943

이름 및 식별자

우선 이름: 2-Propanone, 1-(3,4-dimethoxyphenyl)-
IUPAC: 1-(3,4-dimethoxyphenyl)propan-2-one
영어명: 3,4-Dimethoxyphenylacetone
분자식: C11H14O3
분자량: 194.23

이름 및 동의어

3,4-Dimethoxyphenylacetone776-99-8(3,4-Dimethoxyphenyl)acetoneVeratryl acetone1-(3,4-Dimethoxyphenyl)-2-propanoneVeratryl-2-propanone1-(3,4-Dimethoxyphenyl)acetone3,4-Dimethoxybenzyl methyl ketone2-Propanone, 1-(3,4-dimethoxyphenyl)-DM28QN9QDYEINECS 212-285-0NSC 16700

이름 더 보기

VeratoneVeratrum ketoneWeratoneCucurbitoneMETHYL VERATRYL KETONEVeratryl methyl ketoneRanitidine Impurity 324-DiMethoxyphenyl)acetone

BRN 1107410NSC-16700DTXSID002282674-08-00-01844 (Beilstein Handbook Reference)RefChem:478554DTXCID20150758212-285-01-(3,4-dimethoxyphenyl)propan-2-one

데이터베이스 식별자

CAS: 776-99-8
PubChem CID: 69896
DTXSID: DTXSID00228267
ChEMBL: CHEMBL1163509
UNII: DM28QN9QDY
EC Number: 212-285-0
Nikkaji: J41.172H

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 35.5 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 191

물리화학적 성질

녹는점: 136 · 136-139 °C
끓는 점: 154 · 154-158 °C (12 mmHg)
밀도: 1.115 g/mL · 1.115 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.5358(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
물리적 상태: 투명한 액체
색상: Light yellow to Yellow to Orange
수용성: 물에 불용성.
BRN: 1107410 · 1107410
InChI: InChI=1S/C11H14O3/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7H,6H2,1-3H3
InChIKey: UMYZWICEDUEWIM-UHFFFAOYSA-N
SMILES: C(C1=CC=C(OC)C(OC)=C1)C(=O)C
NIST: 3 · 3,4-Dimethoxyphenylacetone(776-99-8)

화학적 성질

CLEAR YELLOW TO BROWN LIQUID

안전 및 규제

안전 데이터

wgk: 3
rtecs: UC1795500
HS 번호: 29145090
risk_code: 36/37/38
safety_code: 24/25

화학 및 산업

응용 분야 · 1건

용도3,4-Dimethoxyphenylacetone was used as starting material in the synthesis of α-methyl-dopa, an important nonproteogenic α-amino acid for pharmaceutical applications. 3,4-Dimethoxyphenylacetone undergoes asymmetric amination catalyzed by Brevibacterium linens IFO 12141 strain to yield corresponding optically active amine