1-아다만틸메틸케톤

Methyl tricyclo(3.3.1.13,7)dec-1-yl ketone

HCID 123126

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 1660-04-4
표준 SMILES: CC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: DACIGVIOAFXPHW-UHFFFAOYSA-N
분자식: C12H18O
평균 분자량: 178.27 g/mol
단동위원소 질량: 178.1357652

이름 및 식별자

우선 이름: Methyl tricyclo(3.3.1.13,7)dec-1-yl ketone
IUPAC: 1-(1-adamantyl)ethanone
현지명: 1-아다만틸메틸케톤
영어명: 1-Adamantyl methyl ketone
분자식: C12H18O
분자량: 178.27

이름 및 동의어

1-Acetyladamantane1660-04-4EINECS 216-761-9Methyl tricyclo(3.3.1.13,7)dec-1-yl ketoneDTXSID60168059Ethanone, 1-tricyclo(3.3.1.13,7)dec-1-yl-Methyl tricyclo[3.3.1.13,7]dec-1-yl ketoneEthanone, 1-tricyclo[3.3.1.13,7]dec-1-yl-RefChem:818109DTXCID4090550216-761-91-Adamantyl methyl ketone

이름 더 보기

1-아다만틸메틸케톤1-AdamantyL1-Adamantan-1-yl-ethanoneAKOS BC-0482IFLAB-BB F1928-0002TIMTEC-BB SBB0084871-adamantane ketoneOTAVA-BB BB0111370099Adamantyl Metyl Ketone

1-(1-Adamantyl)ethanone1-(adamantan-1-yl)ethan-1-one1-adamantylmethylketone1-(adamantan-1-yl)ethanoneMethyl 1-adamantyl ketoneMFCD00074739Adamantyl methyl ketoneacetyladamantane

데이터베이스 식별자

CAS: 1660-04-4
PubChem CID: 123126
DTXSID: DTXSID60168059
EC Number: 216-761-9
Nikkaji: J80.276J

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 213

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point

물리화학적 성질

녹는점: 53 · 53-55 °C (lit.)
끓는 점: 250.52 °C · 250.52°C (rough estimate)
밀도: 0.9172 · 0.9172 (rough estimate)
굴절률: 1.505 · 1.5050 (estimate)
인화점: 227 °F · 227 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 결정성 분말
색상: 하얀색
수용성: 메탄올에 용해됨 - 매우 희미한 탁도. 물에 불용성.
InChI: InChI=1S/C12H18O/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h9-11H,2-7H2,1H3
InChIKey: DACIGVIOAFXPHW-UHFFFAOYSA-N
SMILES: C(=O)(C12CC3CC(CC(C3)C1)C2)C
NIST: 1 · 1-Adamantyl methyl ketone(1660-04-4)

화학적 성질

WHITE CRYSTALLINE POWDER

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 18-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/25226

Hazard Classes and CategoriesAcute Tox. 4 (50%)

안전 데이터

wgk: 3
HS 번호: 29142990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-36-26
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도1-Adamantyl methyl ketone, is used as an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.

일반 설명1-Adamantyl methyl ketone, a sterically bulky ketone substrate, was reduced to the corresponding alcohol with excellent optical purity.