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

Overview

3,5,5-trimethyl-hexanoic acid is a medium-chain fatty acid.

Names & identifiers

Preferred name: 3,5,5-Trimethylhexanoic acid
IUPAC: 3,5,5-trimethylhexanoic acid
English name: 3,5,5-Trimethylhexanoic acid
Molecular formula: C9H18O2
Molecular weight: 158.24

Names & synonyms

3,5,5-Trimethylhexanoic acid3302-10-1Hexanoic acid, 3,5,5-trimethyl-DTXSID6029254KYOWANOIC NEINECS 221-975-0DTXCID409254ISONONANIOC ACIDISONONANOIC-ACIDAW943Q219ONSC 52185NSC-52185

Show more names

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

Database identifiers

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

Properties

Computed structural properties

XLogP: 2.8
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 11
Formal charge: 0
Complexity: 133

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Organic Acids

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

Vapor Pressure0.23 [mmHg]

Physical DescriptionLiquid; [IUCLID]

Physicochemical properties

Melting point: -70 °C · -70°C
Boiling point: 121 °C · 121 °C (10 mmHg)
Density: 0 · 0,91 g/cm3
vapor pressure: 0.46 Pa · 0.46Pa at 20℃
refractive index: 1.4278 · 1.4278-1.4298
Flash point: 125 °C · 125°C
storage temp.: Store at room temperature
solubility: Miscible with the usual organic solvents.
pka: 4.8 · 4.80±0.10(Predicted)
form: clear liquid
color: Colorless to Almost colorless
optical activity: -0.1325 ° · -0.1325°(C=1g/100ml CHCL3)
Water Solubility: 700 mg/L · 700mg/L at 20℃
BRN: 1749506 · 1749506
Stability: Stable. Incompatible with reactive metals, strong oxidizing agents.
LogP: 3.2 at · 3.2 at 25℃
CAS DataBase Reference: 3302 · 3302-10-1(CAS DataBase Reference)
FDA UNII: 943 Q219O · AW943Q219O
NIST Chemistry Reference: 3 · 3,5,5-Trimethylhexanoic acid(3302-10-1)
EPA Substance Registry System: 3 · 3,5,5-Trimethylhexanoic acid (3302-10-1)
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H318-H335
Precautionary statements: 280 b-P305+P351+P338-P337+P313-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501 · P280b-P305+P351+P338-P337+P313-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
RIDADR: 3265 · 3265
TSCA: TSCA listed
HazardClass: 8 · 8
PackingGroup: III
HS Code: 2915907098 · 2915907098
REACH Registrations: Active

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Regulatory Information · 3 items

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 item

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%)

Toxicology

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.

Safety data

tsca: TSCA listed
ridadr: 3265
hs_code: 2915907098
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07,GHS05
hazard_code: Xi
safety_code: 24/25
hazard_class: 8
packing_group: III
Hazard statements: H302-H315-H319-H318-H335
REACH Registrations: Active
Precautionary statements: P280b-P305+P351+P338-P337+P313-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationHexanoic acid, 3,5,5-trimethyl-: ACTIVE

Applications

Uses3,5,5-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.