8-Methylnonanoic acid

HCID 111470CAS 26403-17-8

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Grundinformationen

Standard-SMILES: CC(C)CCCCCCC(=O)O
InChIKey: OAOABCKPVCUNKO-UHFFFAOYSA-N
Summenformel: C10H20O2
Durchschnittliche Molmasse: 172,26 g/mol
Monoisotopische Masse: 172,14632988

Überblick

8-methyl Nonanoic acid is a medium-chain fatty acid.

Namen und Bezeichner

Bevorzugter Name: 8-Methylnonanoic acid
IUPAC: 8-methylnonanoic acid
Englischer Name: 8-METHYLNONANOIC ACID
Summenformel: C10H20O2
Molmasse: 172.26

Namen und Synonyme

8-Methylnonanoic acid5963-14-4isocapric acid8-methyl-nonanoic acidNonanoic acid, 8-methyl-YL95S7AP4ZRefChem:1074762680-572-1Isodecanoic acid26403-17-8MFCD00044086UNII-LW5786QCKT

Weitere Namen anzeigen

UNII:LW5786QCKT8-Methylpelargonic acid8-Methylnonanoic acid,97%8-METHYLNONANOIC ACID 97%

CEKANOIC ACIDLMFA01020247CEKANOIC C10 ACIDLW5786QCKTSCHEMBL633844DTXSID1067207AKOS016845711AT35562

Datenbank-Bezeichner

CAS: 26403-17-8、5963-14-4
PubChem CID: 111470
DTXSID: DTXSID1067207
ChEBI: CHEBI:176811
UNII: LW5786QCKT、YL95S7AP4Z
EC Number: 247-673-9、680-572-1
Nikkaji: J3.153.052K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,8
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 7
Schwere Atome: 12
Formalladung: 0
Komplexität: 119

Experimentelle und physikochemische Eigenschaften

Chemical ClassesOther Classes -> Organic Acids

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

Physical DescriptionClear liquid; [ExxonMobil MSDS]

Physikochemische Eigenschaften

Schmelzpunkt: 15 · 15-19 °C
Siedepunkt: 118 · 118-120 °C (2 mmHg)
Dichte: 0.9047 · 0.9047 (rough estimate)
Brechungsindex: 1.433 · 1.433-1.435
storage temp.: 20 °C · −20°C
Löslichkeit: Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly)
Aggregatzustand: Liquid
pka: 4.78 · 4.78±0.10(Predicted)
Farbe: Clear colorless to yellow
InChI: InChI=1S/C10H20O2/c1-9(2)7-5-3-4-6-8-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)
InChIKey: OAOABCKPVCUNKO-UHFFFAOYSA-N
SMILES: C(O)(=O)CCCCCCC(C)C
CAS Datenbank: 5963 · 5963-14-4

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 2 Einträge

Chemical: Isodecanoic acid

Isodecanoic acid: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryAn eye irritant that may cause injury on prolonged contact; High vapor concentrations cause eye and respiratory tract irritation; An aspiration hazard by ingestion (may cause lung injury); [ExxonMobil MSDS]

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Sicherheitsdaten

hs_code: 29159000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26

Chemie und Industrie

Verwendung und Herstellung

Use ClassificationFlavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationIsodecanoic acid: ACTIVE

Anwendungen · 2 Einträge

BeschreibungIsodecanoic acid is produced by oxidizing the mixture of aldehydes obtained from tripropylene in the oxo process. It is used in drying agents, PVC stabilizers, and alkyd resins; the copper salt is a wood preservative. Isodecanoic acid may be replaced by versatic acid 10 or neodecanoic acid.

VerwendenIntermediate for metal salts, ester type lubricants, plasticizers.