메틸3,5-다이메틸벤조에이트

Benzoic acid, 3,5-dimethyl-, methyl ester

HCID 32786CAS 25081-39-4

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)c1cc(C)cc(C)c1
InChIKey: PEVXENGLERTHJE-UHFFFAOYSA-N
분자식: C10H12O2
평균 분자량: 164.2 g/mol
단동위원소 질량: 164.08372962

이름 및 식별자

우선 이름: Benzoic acid, 3,5-dimethyl-, methyl ester
IUPAC: methyl 3,5-dimethylbenzoate
현지명: 메틸3,5-다이메틸벤조에이트
영어명: METHYL 3,5-DIMETHYLBENZOATE
분자식: C10H12O2
분자량: 164.2

이름 및 동의어

25081-39-4Benzoic acid, 3,5-dimethyl-, methyl esterDTXSID90179774RefChem:1079049DTXCID50102265METHYL 3,5-DIMETHYLBENZOATEMFCD000779713,5-dimethylbenzoic acid methyl ester3,5-DIMETHYL-BENZOIC ACID METHYL ESTERMethyl-3,5-dimethylbenzoatemethyl-3,5-dimethyl-benzoateSCHEMBL334346

이름 더 보기

메틸3,5-다이메틸벤조에이트RARECHEM AL BF 03413,5-Dimethylbenzoic acid methylMethyl 3,5-dimethylbenzoate 98%

SCHEMBL4200023SCHEMBL6891495CHEMBL2252111SCHEMBL16959792Methyl 3,5-dimethylbenzoate, 98%Methyl 3 pound not5-dimethylbenzoateAKOS008904378CS-W022816

데이터베이스 식별자

CAS: 25081-39-4
PubChem CID: 32786
DTXSID: DTXSID90179774
ChEMBL: CHEMBL2252111
Nikkaji: J45.124J

물성

구조 계산 물성

XLogP: 2.5
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 155

실험 및 물리화학적 성질

Kovats Retention Index224.31

물리화학적 성질

녹는점: 31 · 31-33 °C (lit.)
끓는 점: 239 · 239-240 °C (lit.)
밀도: 1.027 g/mL · 1.027 g/mL at 25 °C (lit.)
굴절률: 1.516 · 1.5160 (estimate)
인화점: 224 °F · 224 °F
저장 조건: Sealed in dry,Room Temperature
물리적 상태: solid
InChI: 1S/C10H12O2/c1-7-4-8(2)6-9(5-7)10(11)12-3/h4-6H,1-3H3
InChIKey: PEVXENGLERTHJE-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(C)cc(C)c1

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 2916399090
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도Methyl 3,5-dimethylbenzoate may be used in the preparation of four carbon isostere related to highly active 4-pyridinemethanols, which were subsequently evaluated for their antimalarial activity. It may be used in the total synthesis of (±)-indoxamycin B.

일반 설명Methyl 3,5-dimethylbenzoate is an aromatic carboxylic acid ester. It was selected as ligand during monomer screening for the synthesis and investigation of various europium compounds containing pinacolyl methylphosphonate with different ligands. Methyl 3,5-dimethylbenzoate is reported as precursor of methyl-3,5-divinylbenzoate.