Heptadecanoic Acid

Identifikatoren & physikalische Daten

CAS No.	506-12-7
Summenformel	C17H34O2
Durchschnittliche Molmasse	270,5 g/mol
Monoisotopische Masse	270,25588033 g/mol
SMILES	CCCCCCCCCCCCCCCCC(=O)O
InChIKey	KEMQGTRYUADPNZ-UHFFFAOYSA-N
PubChem CID	10465
ChEMBL	CHEMBL1172910
ChEBI	CHEBI:32365
EC No.	208-027-1
DTXSID	DTXSID5021596

XLogP	6,9
Polarare Oberfläche (TPSA)	37,3
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	15
Schwere Atome	19
Formalladung	0
Komplexität	190
Stoffklassen	Biological Agents -> Fatty Acids and Fats
Lipide	Lipids -> Unambiguous LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Straight chain fatty acids [FA0101]
SpringerMaterials Properties	Boiling point
Löslichkeit	4.2 mg/L @ 25 °C (exp)
Siedepunkt	363.00 to 364.00 °C. @ 760.00 mm Hg
Schmelzpunkt	61.3 °C
Physical Description	LiquidOther Solid[Merck Index]
Collision Cross Section	173.2 Å² [M-H]- [CCS Type: DTBuffer gas: N2Sample Type: Human bronchoalveolar lavage fluid (BALF)Dataset: Unambiguous Lipids]173.41 Å² [M-H]- [CCS Type: DTMethod: stepped-field]173.49 Å² [M-H]- [CCS Type: DT170.78 Å² [M-H]- [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]172.8 Å² [M-H]-

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 57.1% (80 of 140) of all reports.WarningH315 (42.9%): 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 140 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Chemical: Heptadecanoic acidHeptadecanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Heptadecanoic acid 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)Restricted substance: Lead(2+) heptadecanoateHeptadecanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Weitere Sicherheitsinformationen	IMAP assessments - Heptadecanoic acid: Human health tier I assessment
Gefahrenübersicht	Causes convulsions in intravenous lethal-dose studies of mice (LD50 = 36 mg/kg)[RTECS] A skin and strong eye irritant[Sigma-Aldrich MSDS]
EPA Safer Chemical	Chemical: Heptadecanoic acid
Hazard Classes and Categories	Skin Irrit. 2 (42.9%)