ALLYL CAPROATE (HEXANOATE)
Product Information
Molecular Formula
C9H16O2
Molecular Weight
156.23
Description
ALLYL CAPROATE (HEXANOATE) is a fatty acid ester.
Synonyms
2-Propenyl hexanoate, ALLYL CAPROATE (HEXANOATE) FCC, Allyl capronate, Hexanoic acid, 2-propenyl ester, Hexanoic acid, allyl ester
IUPAC Name
prop-2-enyl hexanoate
SMILES
CCCCCC(=O)OCC=C
InChI
InChI=1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
InChI Key
RCSBILYQLVXLJG-UHFFFAOYSA-N
Boiling Point
186.00 C (EPI 4.0)
Flash Point
66 °C
Purity
98.0%
Density
0.89
Solubility
Insoluble in water; soluble in alcohol.
Appearance
colorless to light yellow liquid
Shelf Life
60 months from manufacture date
Storage
Store tightly sealed under inert gas in a cool, well-ventilated area.
Refractive Index
1.422 : 1.426 at 20 deg C
Stability
Stable under normal temperatures and pressures.
LogP
3.128 (est)
Safety Information
Hazards
H301+H311:
Toxic if swallowed.
Toxic in contact with skin.
H411:
Toxic to aquatic life with long-lasting effects.
Toxic if swallowed.
Toxic in contact with skin.
H411:
Toxic to aquatic life with long-lasting effects.
Precautionary Statement
P264:
Wash thoroughly after handling.
P273:
Avoid release to the environment.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P301+P310+P330:
IF SWALLOWED:
Immediately call a POISON CENTER or doctor/physician.
Rinse mouth.
P302+P352+P312:
IF ON SKIN:
Wash with plenty of soap and water.
Call a POISON CENTER or doctor/physician if you feel unwell.
P391:
Collect spillage.
Wash thoroughly after handling.
P273:
Avoid release to the environment.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P301+P310+P330:
IF SWALLOWED:
Immediately call a POISON CENTER or doctor/physician.
Rinse mouth.
P302+P352+P312:
IF ON SKIN:
Wash with plenty of soap and water.
Call a POISON CENTER or doctor/physician if you feel unwell.
P391:
Collect spillage.
Computed Properties
XLogP3
2.7
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
2
Rotatable Bond Count
7
Exact Mass
156.115029749 g/mol
Monoisotopic Mass
156.115029749 g/mol
Topological Polar Surface Area
26.3Ų
Heavy Atom Count
11
Formal Charge
0
Complexity
119
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| CN-113980097-A | Purification method of palmitoyl tripeptide-5 | 2021-12-29 |
| JP-2022040149-A | Adhesive composition and laminated film using it | 2021-12-21 |
| CN-113693264-A | Licorice root and mixed fruit tobacco tar and preparation method thereof | 2021-08-30 |
| CN-113788737-A | Triple bond partial hydrogenation method and catalyst thereof | 2021-08-25 |
| CN-113558281-A | Flavor composition and electronic cigarette liquid containing same | 2021-08-23 |
| CN-113576021-A | Mango tobacco tar and preparation method thereof | 2021-07-24 |
| CN-113462470-A | Acid and alkali resistant dyeing and ironing essence and preparation method thereof | 2021-06-30 |
| CN-113207966-A | Pineapple and fingered citron flavored yoghurt beverage and preparation method thereof | 2021-05-24 |
| CN-113355157-A | Tobacco essence capable of increasing fragrance of cigarette jam | 2021-04-30 |
| JP-6945096-B1 | Adsorbent replacement method and fuel cell system | 2021-04-16 |
Literatures
| PMID | Publication Date | Title | Journal |
|---|---|---|---|
| 22043838 | 2012-01-01 | Quantification of allyl hexanoate in pineapple beverages and yogurts as a case study to characterise a source of uncertainty in dietary exposure assessment to flavouring substances | Food additives & contaminants. Part A, Chemistry, analysis, control, exposure & risk assessment |
| 21079734 | 2010-11-08 | Semantic knowledge influences prewired hedonic responses to odors | PloS one |
| 19489625 | 2009-06-10 | Synthesis of allyl esters of fatty acids and their ovicidal effect on Cydia pomonella (L.) | Journal of agricultural and food chemistry |
| 16717034 | 2006-05-01 | The effects of vehicles on the human dermal irritation potentials of allyl esters | International journal of toxicology |
| 11459693 | 2001-08-01 | Olfactory event-related potentials in patients with brain tumors | Clinical neurophysiology : official journal of the International Federation of Clinical Neurophysiology |
| 8343148 | 1993-07-30 | Allyl compounds selectively killed human immunodeficiency virus (type 1)-infected cells | Biochemical and biophysical research communications |
