Octanoic acid - CAS 124-07-2

Catalog:	BB005810
Product Name:	Octanoic acid
CAS:	124-07-2
Synonyms:	octanoic acid
Application:	Ingredient of health care products.

Technical Data

IUPAC Name:	octanoic acid
Description:	Caprylic acid, also called octanoic acid, is a saturated fatty acid, which is found in the milk of various mammals and is a minor component of coconut oil and palm kernel oil. It can be used in organic synthesis, perfume manufacturing, medicine, lubricating grease, rubber, and dye. Nutritional supplement in health care products.
Molecular Weight:	144.21
Molecular Formula:	C8H16O2
Canonical SMILES:	CCCCCCCC(=O)O
InChI:	InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)
InChI Key:	WWZKQHOCKIZLMA-UHFFFAOYSA-N
Boiling Point:	239.00 °C (EPI 4.0)
Melting Point:	16-16.5°C
Flash Point:	130°C
Purity:	98.0 %
Density:	0.91 g/cm³
Solubility:	Almost insoluble in water.
Appearance:	Light yellow liquid
Storage:	Keep tightly closed in a dry, cool and well-ventilated place.
Decomposition:	When heated to decomposition it emits acrid smoke and irritating fumes
MDL:	MFCD00004429
LogP:	2.43150
Refractive Index:	1.427 : 1.430 at 20 deg C
Stability:	Stable. Incompatible with bases, reducing agents, oxidizing agents. Flammable.
Vapor Pressure:	1 mm Hg ( 78 °C)

GHS Hazard Statement:	H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement:	P260, P264, P273, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501
Signal Word:	Danger

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PMID	Publication Date	Title	Journal
31721581	20200312	An Agonist Radioligand for the Proinflammatory Lipid-Activated G Protein-Coupled Receptor GPR84 Providing Structural Insights	Journal of medicinal chemistry
30842373	20190101	Some non-sensitizers upregulate CD54 expression by activation of the NLRP3 inflammasome in THP-1 cells	The Journal of toxicological sciences
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Complexity:	89.3
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	144.115029749
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	144.115029749
Rotatable Bond Count:	6
Topological Polar Surface Area:	37.3 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	3