16-Methylheptadecansure

ISOOCTADECANOIC ACID · 16-METHYLHEPTADECANOIC ACID · isostearic · Isostearinsure · Isostearic acid · 16-methyl-heptadecanoicaci · ISOSTEARIC ACID MIXED ISOMERS · Heptadedecanoicacid,16-Methyl

https://huagongshe.com/de/chemical/21859

Molekülstruktur von 16-Methylheptadecansure

Identifikatoren & physikalische Daten

CAS No.	2724-58-5
Summenformel	C18H36O2
Durchschnittliche Molmasse	284,5 g/mol
Monoisotopische Masse	284,27153039 g/mol
SMILES	CC(C)CCCCCCCCCCCCCCC(=O)O
InChIKey	XDOFQFKRPWOURC-UHFFFAOYSA-N
PubChem CID	21859
ChEMBL	CHEMBL1865303
ChEBI	CHEBI:84896
EC No.	220-336-3
DTXSID	DTXSID1040790
Lokaler Name	16-Methylheptadecansure

Chemische & physikalische Eigenschaften

XLogP	7,2
Polarare Oberfläche (TPSA)	37,3
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	2
Frei drehbare Bindungen	15
Schwere Atome	20
Formalladung	0
Komplexität	211
Lipide	Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Kosmetika	Cosmetic ingredients (Isostearic Acid) -> CIR (Cosmetic Ingredient Review)EmulsifyingCleansingBindingSurfactant
SpringerMaterials Properties	Crystal structure
Schmelzpunkt	69.5 °C67.8-68.5 °C
Physical Description	LiquidOther SolidCBI
Collision Cross Section	177.5 Å² [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID1040790]
Siedepunkt	369.53°C (estimate)
Dichte	0.89 g/mL at 25 °C(lit.)
Brechungsindex	1.4440 (estimate)
Lagerbedingungen	2-8°C
pKa (Säurekonstante)	4.78±0.10(Predicted)
Aggregatzustand	Liquid
Farbe	Colorless to light yellow
Geruch	Typical
Stabilität	Stable. Combustible. Incompatible with bases, strong oxidizing agents.
Kosmetik-Inhaltsstoffe Funktionen	SURFACTANT - CLEANSINGBINDINGCLEANSINGSURFACTANT - EMULSIFYING
InChI	InChI=1S/C18H36O2/c1-17(2)15-13-11-9-7-5-3-4-6-8-10-12-14-16-18(19)20/h17H,3-16H2,1-2H3,(H,19,20)
InChIKey	XDOFQFKRPWOURC-UHFFFAOYSA-N
SMILES	C(O)(=O)CCCCCCCCCCCCCCC(C)C
LogP (Verteilungskoeffizient)	7.674 (est)

Sicherheit & Vorschriften

GHS-Einstufung	This chemical does not meet GHS hazard criteria for 75% (111 of 148) of all reports.WarningH315 (25%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 148 reports by companies from 4 notifications to the ECHA C&L Inventory.This chemical does not meet GHS hazard criteria for 100% (11 of 11) of all reports.
Regulatorische Informationen	Chemical: Heptadecanoic acid, 16-methyl-Chemical: Isooctadecanoic acidIsooctadecanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Isooctadecanoic 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)Status: Active Update: 09-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13713Heptadecanoic acid, 16-methyl-: Does not have an individual approval but may be used under an appropriate group standardIsooctadecanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Weitere Sicherheitsinformationen	IMAP assessments - Isooctadecanoic acid: Environment tier I assessment
Hazard Classes and Categories	Skin Irrit. 2 (25%)Not Classified
Toxizitätsübersicht	The CIR Expert Panel concluded that the following ingredients are safe in the present practices of use andconcentration described in the safety assessment when formulated to be non-irritating and non-sensitizing, which may be basedon a QRA...Isostearic Acid...Safe for use in cosmetics, with qualifications
Wassergefährdungsklasse (WGK)	3
RTECS-Nr.	MI3875000
Lagerklasse	11 - Combustible Solids

Anwendungen & Verwendung

Verwenden

Isostearic acid (16-Methylheptadecanoic acid) is used in the synthesis of methyl-branched poly(hydroxyalkanoate)s, biosurfactants and silver nanoparticles.