Isobutyrophenone (HCID 69144)

이름 및 식별자

우선 이름: Isobutyrophenone
IUPAC: 2-methyl-1-phenylpropan-1-one
현지명: 이소프로필페닐케톤
영어명: Isobutyrophenone
분자식: C10H12O
분자량: 148.2

이름 및 동의어

Isobutyrophenone611-70-12-methyl-1-phenylpropan-1-oneIsopropyl phenyl ketone1-Propanone, 2-methyl-1-phenyl-Isopropyl phenyl ketonUNII-8L53972NTZDTXSID6048202iso-ButyrophenoneEINECS 210-275-01-PHENYL-2-METHYL-1-PROPANONEAI3-11204

이름 더 보기

아이소뷰티로페논이소프로필페닐케톤이소부틸로페논2-MethylpropiophenoneisobutyrophenonPHENYL ISOPROPYL KETONEISOBUTROPHENONEsobutyrophenonelsobutyrophenoneISOBUTYRYLBENZENE

8L53972NTZNSC 6552NSC-6552DTXCID4028177EC 210-275-02-METHYL-1-PHENYLPROPANONERefChem:1491242040-14-4

데이터베이스 식별자

CAS: 611-70-1
PubChem CID: 69144
DTXSID: DTXSID6048202
ChEMBL: CHEMBL3187314
UNII: 8L53972NTZ
EC Number: 210-275-0
Nikkaji: J47.812A

물성

구조 계산 물성

XLogP: 2.7
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 132

실험 및 물리화학적 성질

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.59

물리화학적 성질

녹는점: 1 °C · 1 °C
끓는 점: 217 °C · 217 °C (lit.)
밀도: 0.988 g/mL · 0.988 g/mL at 25 °C (lit.)
증기압: 1 mm · 1 mm Hg ( 50 °C)
굴절률: 20 · n20/D 1.517(lit.)
인화점: 184 °F · 184 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
물리적 상태: 기름
색상: 무색
수용성: 섞일 수 없음
BRN: 774499 · 774499
Henry's Law Constant: 5.7 · 5.7×10-1 mol/(m3Pa) at 25℃, Zhang et al. (2010)
InChI: 1S/C10H12O/c1-8(2)10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey: BSMGLVDZZMBWQB-UHFFFAOYSA-N
SMILES: CC(C)C(=O)c1ccccc1
LogP: 2.73 · 2.73
NIST: Isopropyl phenyl ketone(611-70-1)
EPA: 1 · 1-Propanone, 2-methyl-1-phenyl- (611-70-1)

화학적 성질

clear colorless to very slightly yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 70.4% (107 of 152) of all reports.

Warning

H315 (28.9%): 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 152 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 18-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/1890

1-Propanone, 2-methyl-1-phenyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (28.9%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29143900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 Oral
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing Information1-Propanone, 2-methyl-1-phenyl-: ACTIVE

응용 분야 · 1건

용도Isobutyrophenone is used as an internal standard in the determination of hydroxyzine hydrochloride and benzyl alcohol in injection solutions. It is also used in the preparation of alpha-hydroxyisobutyrophenone. Isobutyrophenone is employed as photosensitizer intermediate. It can react with bromoacetic acid ethyl ester to get 3-hydroxy-4-methyl-3-phenyl-valeric acid ethyl ester.

제조 방법 · 1건

Isobutyrophenone synthesis: Benzene underwent a Friedel–Crafts acylation with isobutyryl chloride to synthesize isobutyrophenone. The reaction was performed using excess benzene as a replacement for a typical solvent and heat to reflux (88 °C) for a period of 3 hours. Any unreacted benzene was recovered after the reaction during the distillation process. A 66 % yield of isobutyrophenone was obtained from the solar synthesis, compared to a 44 % yield from an in-lab, electrical heating analysis.