monoMethyl adipate (HCID 12328)

개요

Monomethyl adipate is a dicarboxylic acid monoester that is the monomethyl ester of adipic acid. It has a role as a metabolite and a plasticiser.

이름 및 식별자

우선 이름: monoMethyl adipate
IUPAC: 6-methoxy-6-oxohexanoic acid
영어명: Monomethyl adipate
분자식: C7H12O4
분자량: 160.17

이름 및 동의어

Monomethyl adipate627-91-86-Methoxy-6-oxohexanoic acidAdipic acid monomethyl esterMethyl hydrogen adipateMethyl hemiadipateHexanedioic acid, monomethyl esterMonomethyl 1,6-hexanedioateAdipic acid, monomethyl esterMethyl 5-carboxypentanoate5-Carbomethoxypentanoic acidHexanedioic acid, 1-methyl ester

이름 더 보기

Adipic acid monomethNSC55113NSC-55113METHYL ADIPATEMethyladipinateMONO-METHYL ADIPATE

1-methyl ester Hexanedioic acidDTXSID9044451NSC 9389Methyl hexanedioateNSC 55113Adipic acid, monomethyl ester (8CI)DTXCID702445162S39VHD01

데이터베이스 식별자

CAS: 627-91-8
PubChem CID: 12328
DTXSID: DTXSID9044451
ChEMBL: CHEMBL3183809
ChEBI: CHEBI:70855
UNII: 62S39VHD01
EC Number: 211-019-0
Nikkaji: J21.775A

물성

구조 계산 물성

XLogP: 0.7
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 11
형식 전하: 0
복잡도: 141

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Other Organic Compounds

SpringerMaterials PropertiesBoiling point

Physical Description · 3건

Liquid

Clear light yellow viscous liquid; mp = 7-9 deg C; [Sigma-Aldrich MSDS]

Solid

물리화학적 성질

녹는점: 7 · 7-9 °C (lit.)
끓는 점: 162 °C/10 · 162 °C/10 mmHg (lit.)
밀도: 1.081 g/mL · 1.081 g/mL at 25 °C (lit.)
증기압: 1.48 Pa · 1.48Pa at 25℃
굴절률: 20 · n20/D 1.441(lit.)
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름(소량으로 용해), 메탄올(약간 용해됨)
물리적 상태: 액체
산도 계수 (pKa): 4.69 · 4.69±0.10(Predicted)
색상: 무색의
수용성: 물과 섞이거나 혼합하기 어렵지 않습니다.
BRN: 1766411 · 1766411
InChI: 1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKey: UOBSVARXACCLLH-UHFFFAOYSA-N
SMILES: COC(=O)CCCCC(O)=O
LogP: 0.5 · 0.500 (est)
NIST: Hexanedioic acid, monomethyl ester(627-91-8)
EPA: Monomethyl adipate (627-91-8)

화학적 성질

clear colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 3건

This chemical does not meet GHS hazard criteria for 93% (40 of 43) of all reports.

Not Classified

Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 4건

Chemical: Hexanedioic acid, monomethyl ester

Hexanedioic acid, 1-methyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexanedioic acid, 1-methyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 04-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23780

Hexanedioic acid, monomethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesNot Classified

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 29171290
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25-36-26
기존화학 물질: KE-24273
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

U.S. Production2023: 1,000,000 - <5,000,000 lb

Industry UsesIntermediate

General Manufacturing Information · 2건

All Other Basic Organic Chemical Manufacturing

Hexanedioic acid, 1-methyl ester: ACTIVE

응용 분야 · 1건

용도Methyl hydrogen adipate is a useful synthetic intermediate. It can be used to prepare 1,3,4-thiadiazole hydroxamic acid derivatives as novel histone deacetylase inhibitors which show potential antitumor activities. It can be also used to synthesize mannose-linked biphenylylacetic acid derivatives as novel inhibitors of selectin-mediated cell adhesion.

상·하류 제품 정보

하류 제품

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]

河北创海生物科技有限公司+86-86-13131129325 · [email protected]

爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]

Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

추가 설명

정의ChEBI: Monomethyl adipate is a dicarboxylic acid monoester that is the monomethyl ester of adipic acid. It has a role as a metabolite and a plasticiser.