2-아다만타논

Adamantanone

HCID 64151CAS 700-58-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C1C2CC3CC(C2)CC1C3
InChIKey: IYKFYARMMIESOX-UHFFFAOYSA-N
분자식: C10H14O
평균 분자량: 150.22 g/mol
단동위원소 질량: 150.10446507

개요

Adamantanone is a member of adamantanones.

이름 및 식별자

우선 이름: Adamantanone
IUPAC: adamantan-2-one
현지명: 2-아다만타논
영어명: 2-Adamantanone
분자식: C10H14O
분자량: 150.22

이름 및 동의어

2-Adamantanone700-58-3Adamantan-2-oneAdamantanone2-Adamantone2-OxoadamantaneTricyclo(3.3.1.13,7)decan-2-oneTricyclo[3.3.1.13,7]decan-2-oneDTXSID9022108UI7W503L08NSC-126345CHEBI:40611

이름 더 보기

2-아다만타논1-AdamantanoneAKOS BC-06542- adaMantine2-adamandanoneAdamantan-9-one

RefChem:109635DTXCID602108211-847-2Tricyclo[3.3.1.13,7]decanoneMFCD000747372-adamantanonBRN 1210235AI3-34003

데이터베이스 식별자

CAS: 700-58-3
PubChem CID: 64151
DTXSID: DTXSID9022108
ChEMBL: CHEMBL2041316
ChEBI: CHEBI:40611
UNII: UI7W503L08
EC Number: 211-847-2
Nikkaji: J55.146E

물성

구조 계산 물성

XLogP: 1.8
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 11
형식 전하: 0
복잡도: 177

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesChemical diffusion

물리화학적 성질

녹는점: 256 · 256-258 °C (subl.)(lit.)
끓는 점: 211.78 °C · 211.78°C (rough estimate)
밀도: 0.8709 · 0.8709 (rough estimate)
굴절률: 1.4993 · 1.4993 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 0.1 g/mL, · 메탄올: 0.1 g/mL, 투명
물리적 상태: 결정성 분말
색상: 흰색에서 황백색까지
BRN: 1210235 · 1210235
Henry's Law Constant: 1.4 · 1.4×100 mol/(m3Pa) at 25℃, Roon et al. (2005)
InChI: InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2
InChIKey: IYKFYARMMIESOX-UHFFFAOYSA-N
SMILES: C12CC3CC(CC(C3)C1=O)C2
NIST: 2 · 2-Adamantanone(700-58-3)

화학적 성질

white to off-white crystalline powder with camphor smell, soluble in methanol, ethanol, DMSO and other organic solvents, from synthesis.

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 25% (2 of 8) of reports.

Danger

H301 (37.5%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P316, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationTricyclo3.3.1.13,7decanone: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 3 (37.5%)

안전 데이터

wgk: 2
rtecs: AU5018000
HS 번호: 29142900
risk_code: 52-36/37/38
hazard_code: Xi
safety_code: 22-24/25-36-26
위험 참고 사항: Irritant
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도2-Adamantanone was used in the synthesis of dispiro N-Boc-protected 1,2,4-trioxane and (+/-)-1-(adamantan-2-yl)-2-propanamine.

일반 설명2-Adamantanone on deprotonation in the gas phase affords the corresponding β-enolate anion. It reacts with 1,1-dilithio-1-sila-2,3,4,5-tetraphenylsilole to yield 5-silafulvene.