CAS 10420-33-4 Dimethyl acetylsuccinate (HCID 112039)

이름 및 식별자

우선 이름: Dimethyl acetylsuccinate
IUPAC: dimethyl 2-acetylbutanedioate
영어명: Dimethyl acetylsuccinate
분자식: C8H12O5
분자량: 188.18

이름 및 동의어

Dimethyl acetylsuccinate10420-33-4Dimethyl 2-acetylsuccinate1,4-dimethyl 2-acetylbutanedioateButanedioic acid, acetyl-, dimethyl esterDTXSID0041692LOE57K9I2CEINECS 233-897-4Butanedioic acid, 2-acetyl-, 1,4-dimethyl esterACETOSUCCINIC ACID, DIMETHYL ESTERDTXCID8021692EC 233-897-4

이름 더 보기

DMASUNII:LOE57K9I2CDimethyl acetylsucciDimethylacylsuccinateDimethyl acetylsucciteDoimethyl AcetylsuccinateDimethyl Acetylsuccinate >DiMethyl acetylsuccinate (DMAS)1,4-Dimethyl 2-acetyl-succinate

ACETYLSUCCINIC ACID, DIMETHYL ESTERSUCCINIC ACID, ACETYL-, DIMETHYL ESTERRefChem:588241233-897-4dimethyl 2-acetylbutanedioateAcetylsuccinic Acid Dimethyl EsterMFCD00008448NCGC00254875-01

데이터베이스 식별자

CAS: 10420-33-4
PubChem CID: 112039
DTXSID: DTXSID0041692
ChEMBL: CHEMBL3184248
UNII: LOE57K9I2C
EC Number: 233-897-4
Nikkaji: J212.384C

물성

구조 계산 물성

XLogP: -0.2
극성 표면적: 69.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 5
회전 가능 결합 수: 6
무거운 원자 수: 13
형식 전하: 0
복잡도: 221

실험 및 물리화학적 성질

Physical DescriptionDry Powder

물리화학적 성질

녹는점: 33 °C · 33 °C (lit.)
끓는 점: 129 · 129-134 °C/12 mmHg (lit.)
밀도: 1.16 g/mL · 1.16 g/mL at 25 °C (lit.)
증기압: 19.6 Pa · 19.6Pa at 25℃
인화점: 230 °F · >230 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 30 g/l · 30g/l OECD 시험 가이드라인 105
산도 계수 (pKa): 10.53 · 10.53±0.59(Predicted)
물리적 상태: solid
색상: White or Colorless to Almost white or Almost colorless
폭발한계: 0.72 · 0.72-11.1%(V)
수용성: 56.2 g/L · water: soluble 56.2g/L at20°C
InChI: 1S/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3
InChIKey: XREKLQOUFWBSFH-UHFFFAOYSA-N
SMILES: COC(=O)CC(C(C)=O)C(=O)OC
LogP: 0.69 at · 0.69 at 35℃ and pH7
EPA: Butanedioic acid, acetyl-, dimethyl ester (10420-33-4)

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 83.3% (5 of 6) of all reports.

Warning

H315 (16.7%): 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 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Butanedioic acid, 2-acetyl-, 1,4-dimethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanedioic acid, 2-acetyl-, 1,4-dimethyl 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: 06-06-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/11159

Dimethyl acetylsuccinate: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (16.7%)

안전 데이터

wgk: 1
tsca: TSCA listed
HS 번호: 2918.30.7000
기존화학 물질: KE-00112
스토리지 클래스: 13 - Non Combustible Solids

화학 및 산업

용도 및 제조

U.S. Production2023: <50,000 lb

Industry UsesDye

General Manufacturing Information · 2건

Food, beverage, and tobacco product manufacturing

Butanedioic acid, 2-acetyl-, 1,4-dimethyl ester: ACTIVE

응용 분야

용도Dimethyl Acetylsuccinate was used in preparation of β-carbolines via diastereo- and enantioselective Bronsted acid catalyzed N-acyliminium cyclization cascades of tryptamines and keto acids/esters.

일반 설명Dimethyl acetylsuccinate undergoes sulfuric acid catalyzed Pechmann condensation with the corresponding resorcinol derivative to give 7-hydroxycoumarins.