3,5,5-Trimethylhexansaeure
3,5,5-Trimethylhexanoic acid
Grundinformationen
- CAS
26896-18-4- Standard-SMILES
CC(CC(=O)O)CC(C)(C)C- InChIKey
OILUAKBAMVLXGF-UHFFFAOYSA-N- Summenformel
- C9H18O2
- Durchschnittliche Molmasse
- 158,24 g/mol
- Monoisotopische Masse
- 158,13067982
Überblick
3,5,5-trimethyl-hexanoic acid is a medium-chain fatty acid.
Namen und Bezeichner
- Bevorzugter Name
- 3,5,5-Trimethylhexanoic acid
- IUPAC
- 3,5,5-trimethylhexanoic acid
- Lokaler Name
- 3,5,5-Trimethylhexansaeure
- Englischer Name
- 3,5,5-Trimethylhexanoic acid
- Summenformel
- C9H18O2
- Molmasse
- 158.24
Namen und Synonyme
3,5,5-Trimethylhexanoic acid3302-10-1Hexanoic acid, 3,5,5-trimethyl-DTXSID6029254KYOWANOIC NEINECS 221-975-0DTXCID409254ISONONANIOC ACIDISONONANOIC-ACIDAW943Q219ONSC 52185NSC-52185
Weitere Namen anzeigen
TMHA3,3,5-TRIMETHYLHEXANOIC ACIDIsononansreCEKANOICC9ACID3,5,5-THM-acidTIMTEC-BB SBB005782RARECHEM AL BE 01973,5,5-TrimethylhexanTRIMETHYLHEXANOICACID
AI3-222753/5/5-TRIMETHYLHEXANOIC ACIDEC 221-975-0Cekanoic C9 AcidRefChem:486456Hexanoic acid, 3,5,5trimethyl221-975-03,5,5-Trimethylhexanoicacid
Datenbank-Bezeichner
- CAS
26896-18-4、3302-10-1- PubChem CID
- 90960
- DTXSID
DTXSID6029254- ChEMBL
CHEMBL3182142
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 37,3 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 133
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Organic Acids
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Vapor Pressure0.23 [mmHg]
Physical DescriptionLiquid; [IUCLID]
Physikochemische Eigenschaften
- Schmelzpunkt
- -70 °C · -70°C
- Siedepunkt
- 121 °C · 121 °C (10 mmHg)
- Dichte
- 0 · 0,91 g/cm3
- Dampfdruck
- 0.46 Pa · 0.46Pa at 20℃
- Brechungsindex
- 1.4278 · 1.4278-1.4298
- Flammpunkt
- 125 °C · 125°C
- storage temp.
- Store at room temperature
- Löslichkeit
- Miscible with the usual organic solvents.
- pka
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 0.9% (8 of 870) of reports.
Danger
H302 (98.5%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 870 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Hexanoic acid, 3,5,5-trimethyl-
Status: Active Update: 24-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/13645
Hexanoic acid, 3,5,5-trimethyl-: 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 Summary
A mild skin and strong eye irritant in rats; Based on studies of similar compounds, not expected to produce reproductive toxicity or developmental toxicity (at doses not maternally toxic); [IUCLID] Evidence of liver injury in females in 28-day oral study of rats at 200 mg/kg/day; Histopathological changes also observed in 4 of 5 females at 50 mg/kg/day; [EPA TSCATS] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (98.5%)
Toxikologische Informationen
Adverse Effects
Chemie und Industrie
Verwendung und Herstellung
General Manufacturing InformationHexanoic acid, 3,5,5-trimethyl-: ACTIVE
Anwendungen
Verwenden3,5,5-Trimethylhexanoic acid, is an important organic intermediate. It is also used as an an important raw material and intermediate used in organic Synthesis, pharmaceuticals, agrochemicals and dyestuff.
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