16-Methylheptadecansure

16-Methylheptadecanoic Acid

HCID 21859CAS 2724-58-5
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Grundinformationen

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 acidDTXSID1040790CHEBI:84896DTXSID2027963
Weitere Namen anzeigen
isostearicIsostearinsure16-methyl-heptadecanoicaciISOSTEARIC ACID MIXED ISOMERSHeptadedecanoicacid,16-Methyl
RefChem:79038EMERSOL 873DTXCID507963220-336-3ISOSTEARIC ACID16-methyl-heptadecanoic acid16-methyl margaric acidMFCD00044082

Datenbank-Bezeichner

CAS
2724-58-5、30399-84-9
PubChem CID
21859
DTXSID
DTXSID1040790
ChEMBL
CHEMBL1865303
ChEBI
CHEBI:84896
UNII
LZM5XA0ILL
EC Number
220-336-3、250-178-0
Nikkaji
J249.982G

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

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Cosmetics · 2 Einträge

Cosmetic ingredients (Isostearic Acid) -> CIR (Cosmetic Ingredient Review)

Emulsifying; Cleansing; Binding; Surfactant

SpringerMaterials PropertiesCrystal structure
Melting Point69.5 °C
Physical Description · 2 Einträge

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.)
Brechungsindex
1.444 · 1.4440 (estimate)
storage temp.
2 · 2-8°C
pka
4.78 · 4.78±0.10(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

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 · 6 Einträge

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)

Status: Active Update: 09-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/13713

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 · 2 Einträge

Skin Irrit. 2 (25%)

Not Classified

Toxikologische Informationen

Toxicity Summary · 2 Einträge

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

Sicherheitsdaten

wgk
3
RTECS-Nr.
MI3875000
Speicherklasse
11 - Combustible Solids

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; Cleansing; Binding; Surfactant

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

Anbieter50 Anbieter

北京华美互利生物化工010-56205725 · [email protected]
江西益众化工有限公司15307925109 15350027073 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
广州纳珑化工有限公司13192879270; 13192879270 · [email protected]

Ergänzende Hinweise

DefinitionChEBI: A methyl-branched fatty acid that is heptadecanoic acid (margaric acid) substituted by a methyl group at position 16.

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