3-(Tert-butoxy)-3-oxopropanoic acid (HCID 545853)

이름 및 식별자

우선 이름: 3-(Tert-butoxy)-3-oxopropanoic acid
IUPAC: 3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
영어명: 3-tert-Butoxy-3-oxopropanoic acid
분자식: C7H12O4
분자량: 160.17

이름 및 동의어

mono-tert-Butyl malonate3-(tert-Butoxy)-3-oxopropanoic acidRefChem:496181628-204-03-tert-Butoxy-3-oxopropanoic acid40052-13-9Malonic acid mono-tert-butyl ester3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acidTERT-BUTYL HYDROGEN MALONATEMFCD00191886mono-t-butyl malonate2-(tert-butoxycarbonyl)acetic acid

이름 더 보기

TERT-BUTYL MALONATEPropanedioic acid, 1-(1,1-diMethylethyl) esterMonobutyl malonate3-tert-Butoxy-3-oxopMono-tert-butylMalonate>3-tert-Butoxy-3-oxopropanoicMono-tert-butyl Malonate, 95+%

Propanedioic acid, mono(1,1-dimethylethyl) ester3-tert-butoxy-3-oxo-propanoic acidHT64N8NUD9SCHEMBL52738SCHEMBL6443564malonic acid mono t-butyl estermono-tert-Butyl malonate, 95%3-tert-Butoxy-3-oxopropanoicacid

데이터베이스 식별자

CAS: 40052-13-9
PubChem CID: 545853
DTXSID: DTXSID10338003
UNII: HT64N8NUD9
EC Number: 628-204-0
Nikkaji: J1.251.601K

물성

구조 계산 물성

XLogP: 0.8
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 11
형식 전하: 0
복잡도: 166

물리화학적 성질

녹는점: 19 · 19-20 °C (lit.)
끓는 점: 90 °C/2 · 90 °C/2 mmHg (lit.)
밀도: 1.04 g/mL · 1.04 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.426(lit.)
인화점: 195 °F · 195 °F
저장 조건: Sealed in dry,Room Temperature
용해도: 에탄올에 용해됩니다.
물리적 상태: 액체
산도 계수 (pKa): 2.92 · 2.92±0.32(Predicted)
색상: 무색의
BRN: 1765457 · 1765457
InChI: InChI=1S/C7H12O4/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H,8,9)
InChIKey: NGGGZUAEOKRHMA-UHFFFAOYSA-N
SMILES: C(OC(C)(C)C)(=O)CC(O)=O

화학적 성질

Clear light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H314 (82.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (17.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (15.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H330 (82.7%): Fatal if inhaled [Danger Acute toxicity, inhalation]；H335 (15.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P320, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 52 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Regulatory InformationStatus: Active Update: 03-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23773

Hazard Classes and CategoriesSkin Corr. 1B (82.7%)；Skin Irrit. 2 (17.3%)；Eye Irrit. 2 (15.4%)；Acute Tox. 2 (82.7%)；STOT SE 3 (15.4%)

규제 정보

Regulatory InformationStatus: Active Update: 03-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23773

안전 데이터

wgk: 3
ridadr: UN 2922 8/PG 3
HS 번호: 29171900
risk_code: 26-34
hazard_code: T
safety_code: 26-27-36/37/39-45
포장분류: Ⅲ
위험 등급: 8, 6.1
Hazard Classifications: Acute Tox. 2 InhalationSkin Corr. 1B
스토리지 클래스: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials

화학 및 산업

응용 분야 · 2건

용도tert-Butyl hydrogen malonate may be used in the preparation of dendritic precursor to asymmetric methanofullerenes, hapten-3,6-(O,S-dimethylthiophosphoramido)-6-oxohexanoic acid, hapten-4,3-(O,S-dimethylthiophosphoramido)-3-oxopropanoic acid.

일반 설명Mono-tert-Butyl malonates is an ester. It is reported to be an aminoacylase inhibitor. Preparation of mono-tert-Butyl malonates has been described.