피발로일아세트산메틸에스테르

Methyl pivaloylacetate

HCID 99597

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 55107-14-7
표준 SMILES: COC(=O)CC(=O)C(C)(C)C
InChIKey: XTXCFTMJPRXBBC-UHFFFAOYSA-N
분자식: C8H14O3
평균 분자량: 158.19 g/mol
단동위원소 질량: 158.09429431

이름 및 식별자

우선 이름: Methyl pivaloylacetate
IUPAC: methyl 4,4-dimethyl-3-oxopentanoate
현지명: 피발로일아세트산메틸에스테르
영어명: Methyl pivaloylacetate
분자식: C8H14O3
분자량: 158.2

이름 및 동의어

Methyl 4,4-dimethyl-3-oxopentanoateMethyl pivaloylacetateMethyl 4,4-dimethyl-3-oxovaleratePentanoic acid, 4,4-dimethyl-3-oxo-, methyl esterPivaloylacetic Acid Methyl EsterMethyl 4,4,4-trimethylacetoacetateUNII-99CQ34TA4Y99CQ34TA4YDTXSID2042149Methyl 4,4,4-trimethyl-3-oxobutanoateEINECS 259-481-24,4-Dimethyl-3-oxovaleric Acid Methyl Ester

이름 더 보기

메틸4,4-다이메틸-3-옥소펜타노에이트피발로일아세트산메틸에스테르메틸 4,4-다이메틸-3-옥소펜타노에이트MPVAMethylpivaloylacetatMethylepivaloylacetateOseltamivir Impurity 84Methylpivaloylacetate,98%4,4-dimethyl-3-oxohexanoate

NSC 246205Methyl 3-oxo-4,4-dimethylpentanoateNSC-246205DTXCID0022149XTXCFTMJPRXBBC-UHFFFAOYSA-METHYL TERT-BUTYLCARBONYLACETATE4,4-dimethyl-3-oxopentanoic acid methyl ester1-METHOXY-4,4-DIMETHYL-1,3-DIOXOPENTANE

데이터베이스 식별자

CAS: 55107-14-7
PubChem CID: 99597
DTXSID: DTXSID2042149
ChEMBL: CHEMBL3182661
UNII: 99CQ34TA4Y
EC Number: 259-481-2
Nikkaji: J208.911D

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 43.4 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 11
형식 전하: 0
복잡도: 165

물리화학적 성질

끓는 점: 67 · 67-70 °C13 mm Hg(lit.)
밀도: 0.99 g/mL · 0.99 g/mL at 25 °C(lit.)
증기압: 0.4 mm · 0.4 mm Hg ( 20 °C)
굴절률: 20 · n20/D 1.487(lit.)
인화점: 171 °F · 171 °F
저장 조건: Store at room temperature
물리적 상태: 액체
산도 계수 (pKa): 10.78 · 10.78±0.46(Predicted)
Specific Gravity: 0.99 · 0.99
색상: 무색의
BRN: 1764796 · 1764796
InChI: InChI=1S/C8H14O3/c1-8(2,3)6(9)5-7(10)11-4/h5H2,1-4H3
InChIKey: XTXCFTMJPRXBBC-UHFFFAOYSA-N
SMILES: C(OC)(=O)CC(=O)C(C)(C)C
NIST: 4 · Pentanoic acid, 4,4-dimethyl-3-oxo-, methyl ester(55107-14-7)
EPA: 4 · Methyl 4,4,4-trimethylacetoacetate (55107-14-7)

화학적 성질

Clear colorless to orange liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 02-02-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22300

Pentanoic acid, 4,4-dimethyl-3-oxo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
HS 번호: 2915907098
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationPentanoic acid, 4,4-dimethyl-3-oxo-, methyl ester: ACTIVE

응용 분야 · 1건

용도Methyl 4,4-dimethyl-3-oxopentanoate has been used:as substarte during InCl3-catalyzed syntheses of some new dibenzo(d,f)(1,3)dioxepines and 12H-dibenzo(d,g)(1,3)dioxocin derivativesin the preparation of neat α-oxoketene, carbomethoxypivaloylketene