Heptanophenone

HCID 74282CAS 1671-75-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCCCCCC(=O)c1ccccc1
InChIKey: UXMQORVHJMUQFD-UHFFFAOYSA-N
분자식: C13H18O
평균 분자량: 190.28 g/mol
단동위원소 질량: 190.1357652

개요

Heptanophenone is an aromatic ketone.

이름 및 식별자

우선 이름: Heptanophenone
IUPAC: 1-phenylheptan-1-one
영어명: Heptanophenone
분자식: C13H18O
분자량: 190.28

이름 및 동의어

Heptanophenone1-Phenylheptan-1-one1-Heptanone, 1-phenyl-1-Phenyl-1-heptanoneEnanthophenoneHexyl Phenyl Ketonen-HeptanophenoneDTXSID9048194UNII-KX07WP06JYKX07WP06JYn-Hexyl phenyl ketone1-PHENYLHEPTANONE

이름 더 보기

phenylheptanoneHeptanophenone>Heptanophenone 98%1-phenyl-1-heptanonHeptanophenone, 98+%

EINECS 216-802-01-OXO-1-PHENYLHEPTANEDTXCID0028169RefChem:145689UXMQORVHJMUQFD-UHFFFAOYSA-N1671-75-6MFCD000095391-phenyl-heptan-1-one

데이터베이스 식별자

CAS: 1671-75-6
PubChem CID: 74282
DTXSID: DTXSID9048194
ChEMBL: CHEMBL3184477
ChEBI: CHEBI:167824
UNII: KX07WP06JY
EC Number: 216-802-0
Nikkaji: J12.311K

물성

구조 계산 물성

XLogP: 4.1
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 6
무거운 원자 수: 14
형식 전하: 0
복잡도: 157

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point

물리화학적 성질

녹는점: 17 °C · 17 °C (lit.)
끓는 점: 155 °C/15 · 155 °C/15 mmHg (lit.)
밀도: 0.946 g/mL · 0.946 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.5077(lit.)
인화점: 230 °F · >230 °F
저장 조건: 2 · Storage temp. 2-8°C
물리적 상태: 액체
색상: 약간 노란색에서 노란색으로 맑음
BRN: 1865692 · 1865692
InChI: InChI=1S/C13H18O/c1-2-3-4-8-11-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3
InChIKey: UXMQORVHJMUQFD-UHFFFAOYSA-N
SMILES: C(C1=CC=CC=C1)(=O)CCCCCC
EPA: Heptanophenone (1671-75-6)

화학적 성질

clear slightly yellow to yellow liquid

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 77 reports by companies from 3 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
tsca: TSCA listed
HS 번호: 29143900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing Information1-Heptanone, 1-phenyl-: INACTIVE

응용 분야

용도Heptanophenone was employed as test compound to compare the kinetic performance of monolithic and fused-core capillary C(18) columns in isocratic-elution liquid chromatography.

일반 설명Heptanophenone is an alkyl phenyl ketone and its inhibitory effect on carbonyl reductase activity in pig heart has been examined.