tert-Butylacetat

T-BUTYL ACETATE · TLA · Tert-buty acetate · tertiairybutylacetate · ACETIC ACID TERT-BUTYL ESTER · TILAC · TBAC(TM) · tertiairy

https://huagongshe.com/de/chemical/10908

Identifikatoren & physikalische Daten

CAS No.	540-88-5
Summenformel	C6H12O2
Durchschnittliche Molmasse	116,16 g/mol
Monoisotopische Masse	116,08372962 g/mol
SMILES	CC(=O)OC(C)(C)C
InChIKey	WMOVHXAZOJBABW-UHFFFAOYSA-N
PubChem CID	10908
ChEMBL	CHEMBL3186747
EC No.	208-760-7
DTXSID	DTXSID1022055
Lokaler Name	tert-Butylacetat

Chemische & physikalische Eigenschaften

XLogP	1,8
Polarare Oberfläche (TPSA)	26,3
H-Brücken-Donoren	0
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	2
Schwere Atome	8
Formalladung	0
Komplexität	89,2
Stoffklassen	Flammable agents - 3rd degree
Solvents	Solvents -> Esters (<C12)
Kosmetika	Cosmetic ingredients (t-Butyl Acetate) -> CIR (Cosmetic Ingredient Review)
SpringerMaterials Properties	Schoenflies notation
LogP (Verteilungskoeffizient)	log Kow = 1.76
Geruch	Fruity odor
Dichte	0.8665 at 68 °F 0.8593 at 25 °C (USCG, 1999) - Less dense than waterwill float0.8665 g/cu cm at 20 °CRelative density (water = 1): 0.860.870.8593 @25 °C0.866 g/mL at 20 °C(lit.)
Color/Form	LiquidColorless liquid
Löslichkeit	Insoluble (NIOSH, 2024)Soluble in ethanol, ethyl ether, chloroform, acetic acidMiscible with common industrial organic solventsPractically insoluble in waterSolubility in water: poorMiscible with alcohol and ether (Windholz et al., 1983).
Flammpunkt	72 °F (NIOSH, 2024)72 °F (closed cup)16.6 - 22.2 °C (CLOSED CUP)15.5 °C c.c.60 °F
Siedepunkt	208 °F at 760 mmHg (USCG, 1999)95.1 °C97.8 °C97.8 °C @760 [mm Hg]98 °C
Decomposition	When heated to decomposition it emits acrid smoke and irritating fumes.
Schmelzpunkt	-62°C
Dampfdichte	4.01 (vs air)
Dampfdruck	41 hPa (20 °C)
Brechungsindex	n20/D 1.386(lit.)
Lagerbedingungen	Store below +30°C.
Aggregatzustand	Liquid
Farbe	Clear colorless
Geruch	Fruity
Geruchsschwelle	0.071ppm
Explosionsgrenze	1.5%(V)
Spezifische Wärmekapazität	Cp(liquid): 1.99 J/(g·K), at 25℃
Merck	14,1537
BRN	1699506
Henry-Konstante	1.2×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
Kosmetik-Inhaltsstoffe Funktionen	SOLVENT
InChI	1S/C6H12O2/c1-5(7)8-6(2,3)4/h1-4H3
InChIKey	WMOVHXAZOJBABW-UHFFFAOYSA-N
SMILES	CC(=O)OC(C)(C)C
LogP (Verteilungskoeffizient)	1.64 at 21.7℃
CAS Datenbank	540-88-5(CAS DataBase Reference)
NIST chemische Informationen	Acetic acid, 1,1-dimethylethyl ester(540-88-5)
EPA chemische Informationen	tert-Butyl acetate (540-88-5)

Sicherheit & Vorschriften

GHS-Einstufung	DangerH225: Highly Flammable liquid and vapor [Danger Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 1382) of reports.H225 (> 99.9%): Highly Flammable liquid and vapor [Danger Flammable liquids]
Regulatorische Informationen	Chemical: Acetic acid, 1,1-dimethylethyl esterRegulation (EC) No 178/2002 (amended)Acetic acid, 1,1-dimethylethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetic acid, 1,1-dimethylethyl 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: 05-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/10192Acetic acid, 1,1-dimethylethyl ester: HSNO Approval: HSR001094 Approved with controlsThe New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Weitere Sicherheitsinformationen	IMAP assessments - Acetate esters (C2-C4): Human health tier II assessment
DOT-Kennzeichnung	Flammable Liquid
Brandgefahren	Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:Highly flammable. Above 15.5 °C explosive vapour/air mixtures may be formed.
Brandpotenzial	Flammable.
Gesundheitsgefahren	INHALATION: Irritation of throat. EYES: Irritation. (USCG, 1999)
Gefahrenübersicht	Liver changes were seen in animals exposed to 7900 mg/m3. [ACGIH] A throat and eye irritant[CAMEO] Inhalation of high concentrations can cause CNS depression[CHEMINFO]
DOT-Nummer und Handbuch