4,4-Dimethylpentanoic acid

4,4-Dimethylvaleric acid · 4,4-DIMETHYLPENTANOIC ACID · Pentanoic acid, 4,4-dimethyl- · 4,4-dimethylpentanoic acid(SALTDATA: FREE)

Identifikatoren & physikalische Daten

CAS No.	1118-47-4
Summenformel	C7H14O2
Durchschnittliche Molmasse	130,18 g/mol
Monoisotopische Masse	130,09937969 g/mol
SMILES	CC(C)(C)CCC(=O)O
InChIKey	HMMSZUQCCUWXRA-UHFFFAOYSA-N
PubChem CID	14237
ChEMBL	CHEMBL4873436
ChEBI	CHEBI:180005
EC No.	827-415-7
DTXSID	DTXSID30880579

XLogP	1,8
Polarare Oberfläche (TPSA)	37,3
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	3
Schwere Atome	9
Formalladung	0
Komplexität	100
Schmelzpunkt	81.5-82 °C
Siedepunkt	210.1°C (estimate)
Dichte	0.9221 (rough estimate)
Brechungsindex	1.4078 (estimate)
Lagerbedingungen	Store at room temperature
pKa (Säurekonstante)	pK1:4.79 (18°C)
Aggregatzustand	liquid
Farbe	Clear, colourless
InChI	InChI=1S/C7H14O2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKey	HMMSZUQCCUWXRA-UHFFFAOYSA-N
SMILES	C(O)(=O)CCC(C)(C)C
EPA chemische Informationen	4,4-Dimethylpentanoic acid (1118-47-4)

GHS-Einstufung	DangerH315 (60%): Causes skin irritation [Warning Skin corrosion/irritation]H318 (40%): Causes serious eye damage [Danger Serious eye damage/eye irritation]H319 (60%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (60%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 5 reports by companies from 4 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.
Hazard Classes and Categories	Skin Irrit. 2 (60%)Eye Dam. 1 (40%)Eye Irrit. 2 (60%)STOT SE 3 (60%)
TSCA-Inventar-Status	TSCA listed
Zollcode	2915907098
R-Sätze (R)	36
Gefahrensymbole	Xi
Sicherheitshinweise (S)	26
Gefahrenklasse	IRRITANT