Trimethyl citrate

HCID 74112CAS 1587-20-8

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COC(=O)CC(O)(CC(=O)OC)C(=O)OC
InChIKey: HDDLVZWGOPWKFW-UHFFFAOYSA-N
분자식: C9H14O7
평균 분자량: 234.2 g/mol
단동위원소 질량: 234.07395279

개요

trimethyl citrate has been reported in Lonicera caerulea, Prunus mume, and other organisms with data available.

이름 및 식별자

우선 이름: Trimethyl citrate
IUPAC: trimethyl 2-hydroxypropane-1,2,3-tricarboxylate
영어명: Trimethyl citrate
분자식: C9H14O7
분자량: 234.2

이름 및 동의어

Trimethyl citrate1587-20-81,2,3-Propanetricarboxylic acid, 2-hydroxy-, trimethyl esterNSC-758242P8176332LDTXSID2061804RefChem:899743DTXCID1035105216-449-2trimethyl 2-hydroxypropane-1,2,3-tricarboxylateCitric acid, trimethyl esterCitric Acid Trimethyl Ester

이름 더 보기

METHYL CITRATE2,3-propanetricarboxylicacid,2-hydroxy-trimethylesterCitric acid trimethylTrimethyl Citrate >Maropitant Citrate/BasTrimethyl citrate >=98.0%Trimethyl 2-hydroxy-1,2,3-propanetricarboxylate

MFCD000258891,2,3-trimethyl 2-hydroxypropane-1,2,3-tricarboxylate1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-trimethyl esterUNII-2P8176332LEINECS 216-449-2NSC 75824TRIMETHYL ITRATETrimethyl2-hydroxypropane-1,2,3-tricarboxylate

데이터베이스 식별자

CAS: 1587-20-8
PubChem CID: 74112
DTXSID: DTXSID2061804
ChEMBL: CHEMBL455514
UNII: 2P8176332L
EC Number: 216-449-2
Nikkaji: J26.348F

물성

구조 계산 물성

XLogP: -1
극성 표면적: 99.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 7
회전 가능 결합 수: 8
무거운 원자 수: 16
형식 전하: 0
복잡도: 266

실험 및 물리화학적 성질

SpringerMaterials PropertiesBoiling point

물리화학적 성질

녹는점: 75 · 75-78 °C
끓는 점: 176 · 176 16mm
밀도: 1.3363 · 1.3363 (rough estimate)
증기압: 1.3 hPa · 1.3hPa at 20℃
굴절률: 1.4455 · 1.4455 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 10.43 · 10.43±0.29(Predicted)
색상: 흰색에서 황백색까지
냄새: 100 %에서 · 100.00%에서. 미묘한 과일
냄새 유형: 미묘한
수용성: 53.2 g/L · 53.2g/L at 20℃
BRN: 1796169 · 1796169
InChI: 1S/C9H14O7/c1-14-6(10)4-9(13,8(12)16-3)5-7(11)15-2/h13H,4-5H2,1-3H3
InChIKey: HDDLVZWGOPWKFW-UHFFFAOYSA-N
SMILES: COC(=O)CC(O)(CC(=O)OC)C(=O)OC
LogP: 0.7 at · 0.7 at 20℃
EPA: 1 · 1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trimethyl ester (1587-20-8)

화학적 성질

Colorless crystals. M.P. 79℃. B.P. 287℃. (decomposes). Slightly soluble in water, soluble in alcohol and oils.

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 100% (3 of 3) of all reports.

Not Classified

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 2건

REACH registered substance: Trimethyl citrate (EC: 216-449-2)

1,2,3-Propanetricarboxylic acid, 2-hydroxy-, trimethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesNot Classified

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29181500
safety_code: 22-24/25
기존화학 물질: KE-34440
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing Information1,2,3-Propanetricarboxylic acid, 2-hydroxy-, 1,2,3-trimethyl ester: INACTIVE

응용 분야

용도Trimethyl Citrate is a reagent used in the preparation of citrate-ciprofloxacin conjugates which has antibacterial activity.

일반 설명Trimethyl citrate is one of the constituents of Dioscorea opposita. The IC50 value for monoamine oxidase-B of trimethyl citrate was studied.

제조 방법

Trimethyl citrate is produced by direct esterification of Citric acid with Methanol using the old-fashioned method with 3% sulfuric acid and reflux to complete the esterification.

상·하류 제품 정보

상류 원료

메틸알콜 시트르산

하류 제품

시트라진산

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

南通润丰石油化工有限公司66017690 19952660367 · [email protected]

Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]

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