3,5,5-Trimethylhexanoic acid (HCID 90960)

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
ChEBI: CHEBI:179890
UNII: AW943Q219O
EC Number: 221-975-0
Nikkaji: J100.888I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,8
Polarare Oberfläche (TPSA): 37,3 Å²
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: 4.8 · 4.80±0.10(Predicted)
Aggregatzustand: clear liquid
Farbe: Colorless to Almost colorless
Wasserlöslichkeit: 700 mg/L · 700mg/L at 20℃
BRN: 1749506 · 1749506
Stabilität: Stable. Incompatible with reactive metals, strong oxidizing agents.
LogP: 3.2 at · 3.2 at 25℃
CAS Datenbank: 3302 · 3302-10-1(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3,5,5-Trimethylhexanoic acid(3302-10-1)
EPA chemische Informationen: 3 · 3,5,5-Trimethylhexanoic acid (3302-10-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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 · 3 Einträge

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 · 1 Eintrag

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 EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

Sicherheitsdaten

tsca: TSCA listed
ridadr: 3265
hs_code: 2915907098
risk_code: 36/37/38
hazard_code: Xi
safety_code: 24/25
hazard_class: 8
packing_group: III

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.