메틸2-메틸벤조에이트

Methyl o-toluate

HCID 33094CAS 25567-11-7

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1ccccc1C
InChIKey: WVWZECQNFWFVFW-UHFFFAOYSA-N
분자식: C9H10O2
평균 분자량: 150.17 g/mol
단동위원소 질량: 150.06807956

이름 및 식별자

우선 이름: Methyl o-toluate
IUPAC: methyl 2-methylbenzoate
현지명: 메틸2-메틸벤조에이트
영어명: methyl 2-methylbenzoate
분자식: C9H10O2
분자량: 150.18

이름 및 동의어

Methyl o-toluateMethyl 2-methylbenzoate89-71-4o-Toluic acid, methyl esterMethyl orthotoluateMethyl o-methylbenzoateMethyl toluateBenzoic acid, 2-methyl-, methyl ester2-Methylbenzoic Acid Methyl EsterMETHYL 2-TOLUATEDTXSID6048208MC8KDB9FUW

이름 더 보기

메틸2-메틸벤조에이트

DTXCID80281832-TOLUIC ACID METHYL ESTERNSC 9402NSC-9402Benzoic acid, methyl-, methyl esterEINECS 201-932-225567-11-7AI3-02357

데이터베이스 식별자

CAS: 25567-11-7、89-71-4
PubChem CID: 33094
DTXSID: DTXSID6048208
ChEMBL: CHEMBL3184142
UNII: MC8KDB9FUW
EC Number: 201-932-2
Nikkaji: J45.108H

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 PropertiesSchoenflies notation

FragrancesFragrance Ingredient (Benzoic acid, 2-methyl-, methyl ester) -> IFRA transparency List

LogP2.75

Vapor Pressure0.16 [mmHg]

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

물리화학적 성질

EPA: Methyl toluate (25567-11-7)

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 56.9% (78 of 137) of all reports.

Warning

H315 (43.1%): 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 137 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.