monoMethyl adipate
기본 정보
- CAS
627-91-8- 표준 SMILES
COC(=O)CCCCC(=O)O- InChIKey
UOBSVARXACCLLH-UHFFFAOYSA-N- 분자식
- C7H12O4
- 평균 분자량
- 160.17 g/mol
- 단동위원소 질량
- 160.07355886
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 Ų
- 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
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.
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
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
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
All Other Basic Organic Chemical Manufacturing
Hexanedioic acid, 1-methyl ester: ACTIVE
응용 분야
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.
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