16-Methylheptadecansure
16-Methylheptadecanoic Acid
Grundinformationen
- CAS
2724-58-5- Standard-SMILES
CC(C)CCCCCCCCCCCCCCC(=O)O- InChIKey
XDOFQFKRPWOURC-UHFFFAOYSA-N- Summenformel
- C18H36O2
- Durchschnittliche Molmasse
- 284,5 g/mol
- Monoisotopische Masse
- 284,27153039
Überblick
16-methylheptadecanoic acid is a methyl-branched fatty acid that is heptadecanoic acid (margaric acid) substituted by a methyl group at position 16. It is a long-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is functionally related to a heptadecanoic acid.
Namen und Bezeichner
- Bevorzugter Name
- 16-Methylheptadecanoic Acid
- IUPAC
- 16-methylheptadecanoic acid
- Lokaler Name
- 16-Methylheptadecansure
- Englischer Name
- Isostearic acid
- Summenformel
- C18H36O2
- Molmasse
- 284.48
Namen und Synonyme
Isooctadecanoic acid16-METHYLHEPTADECANOIC ACID2724-58-530399-84-9Heptadecanoic acid, 16-methyl-LZM5XA0ILLUNII-LZM5XA0ILLEINECS 220-336-316-methylmargaric acidEMERSOL 873DTXSID1040790CHEBI:84896
Weitere Namen anzeigen
isostearicIsostearinsure16-methyl-heptadecanoicaciISOSTEARIC ACID MIXED ISOMERSHeptadedecanoicacid,16-Methyl
DTXSID2027963RefChem:79038DTXCID507963220-336-3ISOSTEARIC ACIDPrisorine 350916-methyl-heptadecanoic acidDSSTox_CID_7963
Datenbank-Bezeichner
- CAS
2724-58-5、30399-84-9- PubChem CID
- 21859
- DTXSID
DTXSID1040790- ChEMBL
CHEMBL1865303- ChEBI
CHEBI:84896
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 7,2
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 15
- Schwere Atome
- 20
- Formalladung
- 0
- Komplexität
- 211
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Cosmetics
Cosmetic ingredients (Isostearic Acid) -> CIR (Cosmetic Ingredient Review)
Emulsifying; Binding; Surfactant; Cleansing
SpringerMaterials PropertiesCrystal structure
Melting Point69.5 °C
Physical Description
Liquid; Other Solid; Liquid; CBI
Solid
Collision Cross Section177.5 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID1040790]
Physikochemische Eigenschaften
- Schmelzpunkt
- 67.8 · 67.8-68.5 °C
- Siedepunkt
- 369.53 °C · 369.53°C (estimate)
- Dichte
- 0.89 g/mL · 0.89 g/mL at 25 °C(lit.)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 75% (111 of 148) of all reports.
Warning
H315 (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.
Gefahrenhinweise
Regulatory Information
Chemical: Heptadecanoic acid, 16-methyl-
Chemical: Isooctadecanoic acid
Isooctadecanoic 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)
REACH registered substance: Isooctadecanoic acid (EC: 250-178-0)
Heptadecanoic acid, 16-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Isooctadecanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Isooctadecanoic acid: Environment tier I assessment
Hazard Classes and Categories
Skin Irrit. 2 (25%)
Not Classified
Toxikologische Informationen
Toxicity Summary
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
UsesCIR ingredient: Isostearic Acid
U.S. Production2023: 10,000,000 - <25,000,000 lb
Consumer UsesSurface modifier
Industry UsesNot Known or Reasonably Ascertainable
Household ProductsInformation on 1 consumer products that contain Isooctadecanoic acid in the following categories is provided:
Use ClassificationCosmetics -> Emulsifying; Binding; Surfactant; Cleansing
General Manufacturing Information
Computer and Electronic Product Manufacturing
Isooctadecanoic acid: ACTIVE
Anwendungen
VerwendenIsostearic acid (16-Methylheptadecanoic acid) is used in the synthesis of methyl-branched poly(hydroxyalkanoate)s, biosurfactants and silver nanoparticles.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Zugehörige Reaktionen
14
Notizen zur Verbindung
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