Isooctanoic acid
Completing data — refresh the page later to see the latest
Basic information
- CAS
25103-52-0- Standard SMILES
CC(C)CCCCC(=O)O- InChIKey
OEOIWYCWCDBOPA-UHFFFAOYSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 144.21 g/mol
- Monoisotopic mass
- 144.11502975
Overview
6-methyl-heptanoic acid is a medium-chain fatty acid.
Names & identifiers
- Preferred name
- Isooctanoic acid
- IUPAC
- 6-methylheptanoic acid
- English name
- 6-METHYLHEPTANOIC ACID
- Molecular formula
- C8H16O2
- Molecular weight
- 144.21
Names & synonyms
Isooctanoic acid25103-52-0Cekanoic C8 acid7R20G8CX85RefChem:923750DTXSID5040251246-617-06-Methylheptanoic acid929-10-2Isocaprylic acidCecanoic C8 acidisooctylic acid
Show more names
SKL2146-MethylheptanoicaciHeptanoic acid, 6-methyl-6-Methylheptanoic Acid (>90%)6-methylheptanoic acid - [M87941]
6-methyl-heptanoic acidMFCD00044083CEKANOIC 8 ACIDSCHEMBL245252LMFA01020242AKOS0131531266-MethylheptanoicacidSY204610
Database identifiers
- CAS
25103-52-0、929-10-2- PubChem CID
- 90716
- DTXSID
DTXSID80865871- ChEBI
CHEBI:179945- UNII
- 7R20G8CX85
- EC Number
- 246-617-0、680-573-7
- Nikkaji
- J236.027F
Properties
Computed structural propertiesFilling in
- XLogP
- 2.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 97.4
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Melting Point0 °C
Physical DescriptionLiquid
Physicochemical properties
- Boiling point
- 232 ℃ · 232℃ (762 Torr)
- Density
- 0.926 · 0.926±0.06 g/cm3 (20 ºC 760 Torr)
- refractive index
- 1.426 · 1.426 (589.3 nm 20℃)
- Flash point
- 116.6 · 116.6±6.9℃
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- soluble in Chloroform, Methanol
- pka
- 4.78 · 4.78±0.10(Predicted)
- form
- Liquid
- color
- Colorless to light yellow
- Water Solubility
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 2.9% (1 of 34) of reports.
Warning
H302 (91.2%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 34 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Not Classified
Hazard information
Regulatory Information
Chemical: Isooctanoic acid
Isooctanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Heptanoic acid, 6-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Isooctanoic acid: Environment tier I assessment
Hazard Classes and Categories
Acute Tox. 4 (91.2%)
Not Classified
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS05,GHS07
- Hazard statements
- H315-H318-H335
- Precautionary statements
- P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
General Manufacturing InformationIsooctanoic acid: ACTIVE
Applications
Uses6-Methylheptanoic acid is used as a reagent to synthesize analogues of Eponemycin, an antibiotic that also exhibits anti-angiogenic activity by inhibiting proteasome function. 6-Methylheptanoic acid naturally occurs as a component of the scent chemical of the brushtail possum.
Additional notes
DefinitionChEBI: 6-methyl-heptanoic acid is a medium-chain fatty acid.
Related reactions
8 records
Compound notes
Loading…