메틸3-메틸벤조에이트

Benzoic acid, 3-methyl-, methyl ester

HCID 7435CAS 99-36-5

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cccc(C)c1
InChIKey: CPXCDEMFNPKOEF-UHFFFAOYSA-N
분자식: C9H10O2
평균 분자량: 150.17 g/mol
단동위원소 질량: 150.06807956

개요

RN given refers to cpd with methyl group in position 3

이름 및 식별자

우선 이름: Benzoic acid, 3-methyl-, methyl ester
IUPAC: methyl 3-methylbenzoate
현지명: 메틸3-메틸벤조에이트
영어명: Methyl 3-methylbenzoate
분자식: C9H10O2
분자량: 150.17

이름 및 동의어

99-36-5METHYL M-TOLUATEMethyl 3-toluateBenzoic acid, 3-methyl-, methyl esterMethyl m-methylbenzoatem-Toluic acid, methyl esterL4Z76VHS8DDTXSID2059196NSC-20004methyl meta-toluateRefChem:815646DTXCID0049105

이름 더 보기

메틸3-메틸벤조에이트RARECHEM AL BF 0073Methylm-toluate,98%Methyl 3-methylbenzoMethyl m-toluate,99%Methyl-m-Toluate 99%3-METHYL METHYLBENZOATE

202-753-2Methyl 3-methylbenzoate3-Methylbenzoic Acid Methyl Estermeta-Toluic acid, methyl estermethyl3-methylbenzoateMFCD00008436Telmisartan Impurity 283-Methyl-benzoic acid methyl ester

데이터베이스 식별자

CAS: 99-36-5
PubChem CID: 7435
DTXSID: DTXSID2059196
UNII: L4Z76VHS8D
EC Number: 202-753-2
Nikkaji: J45.107J

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 142

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Esters, Other

SpringerMaterials Properties13C nuclear magnetic resonance spectrum

LogP2.77

Vapor Pressure0.16 [mmHg]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

물리화학적 성질

끓는 점: 113 °C27 · 113 °C27 mm Hg(lit.)
밀도: 1.063 g/mL · 1.063 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.516(lit.)
인화점: 95 °C · 95 °C
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
수용성: 물에 불용성.
BRN: 2043574 · 2043574
LogP: 2.77 · 2.770
NIST: 3 · Benzoic acid, 3-methyl-, methyl ester(99-36-5)
EPA: 3 · Benzoic acid, 3-methyl-, methyl ester (99-36-5)

화학적 성질

clear colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 4.3% (2 of 47) of reports.

Warning

H302 (85.1%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 08-12-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/21504

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS]

Hazard Classes and CategoriesAcute Tox. 4 (85.1%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29163990
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-37/39-36
위험 참고 사항: Irritant

화학 및 산업

용도 및 제조

General Manufacturing InformationBenzoic acid, 3-methyl-, methyl ester: ACTIVE

응용 분야 · 1건

용도Methyl3-methylcyclohexanecarboxylate was prepared by hydrogenation of methyl m-toluate in acetic acid solvent over Adams catalyst. analysis for valproic acid (VA) in serum, for which we use a gas chromatograph equipped with a flame ionization detector, with methyl-m-toluate (MMT) as internal standard.