메틸시클로헥실페닐글리콜레이트

Methyl alpha-cyclohexyl-alpha-hydroxybenzeneacetate

HCID 112035

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 10399-13-0
표준 SMILES: COC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIKey: SPTZOODMHSABLY-UHFFFAOYSA-N
분자식: C15H20O3
평균 분자량: 248.32 g/mol
단동위원소 질량: 248.1412445

개요

structure given in first source

이름 및 식별자

우선 이름: Methyl alpha-cyclohexyl-alpha-hydroxybenzeneacetate
IUPAC: methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
현지명: 메틸시클로헥실페닐글리콜레이트
영어명: Methyl cyclohexylphenylglycolate
분자식: C15H20O3
분자량: 248.32

이름 및 동의어

10399-13-0Methyl cyclohexylphenylglycolate3B92G18V2BDTXSID60864261methyl alpha-cyclohexyl-alpha-hydroxybenzeneacetateMCHPGRefChem:817690DTXCID80812800233-862-3methyl 2-cyclohexyl-2-hydroxy-2-phenylacetateMethyl alpha-cyclohexylmandelateMethyl 2-Cyclohexyl-2-hydroxyphenylacetate

이름 더 보기

메틸시클로헥실페닐글리콜레이트UNII:3B92G18V2BOxybutynin impurityUSP Oxybutynin RC BOxybutynin EP Impurity FMethylcyclohexyl mandelateMethyl-α-cyclohexylmandelatmethyl α-cyclohexylmandelateMethyl a-cyclohexylmandelateOxybutynin Related CoMpound B

CYCLOHEXYLMANDELIC ACID METHYL ESTERMethyl cyclohexyl mandelateMFCD00269807Methyl 2-Hydroxy-2-cyclohexyl-2-phenylacetatemethyl 2-(6-cyclohexyl-6-hydroxycyclohexa-2,4-dien-1-yl)acetateMethyl 2-cyclohexyl-2-hydroxy-2-phenyl-acetateUNII-3B92G18V2BMethyl (RS)-2-Cyclohexyl-2-hydroxy-2-phenylacetate (Phenylcyclohexylglycolic Acid Methyl Ester)

데이터베이스 식별자

CAS: 10399-13-0
PubChem CID: 112035
DTXSID: DTXSID60864261
UNII: 3B92G18V2B
EC Number: 233-862-3
Nikkaji: J236.809I

물성

구조 계산 물성

XLogP: 3.4
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 18
형식 전하: 0
복잡도: 277

물리화학적 성질

녹는점: 40 °C · 40 °C
끓는 점: 170 · 170-175 °C(Press: 9 Torr)
밀도: 1.13 · 1.130±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 12.19 · 12.19±0.29(Predicted)
색상: 흰색에서 황백색까지
주요 응용: 제약
InChI: 1S/C15H20O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2,4-5,8-9,13,17H,3,6-7,10-11H2,1H3
InChIKey: SPTZOODMHSABLY-UHFFFAOYSA-N
SMILES: O(C)C(=O)C(O)(C2CCCCC2)c1ccccc1

화학적 성질

Light Yellow Oil

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 60% (3 of 5) of all reports.

Warning

H302 (40%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, 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 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 23-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/16833

Hazard Classes and CategoriesAcute Tox. 4 (40%)

안전 데이터

wgk: WGK 3
HS 번호: 2918191350
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

상·하류 제품 정보

상류 원료

공급사87 곳

国药集团化学试剂有限公司86-21-63210123 · [email protected]

常州帝通化工有限公司+86-0519-88298848 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

陕西格列弗生物科技研究有限责任公司13892423764 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

화합물 노트

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