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Basic information
- CAS
123-68-2- Standard SMILES
C=CCOC(=O)CCCCC- InChIKey
RCSBILYQLVXLJG-UHFFFAOYSA-N- Molecular formula
- C9H16O2
- Average molar mass
- 156.225 g/mol
- Monoisotopic mass
- 156.11502975
Names & identifiers
- Preferred name
- Allyl hexanoate
- IUPAC
- Prop-2-en-1-yl hexanoate
- English name
- Allyl hexanoate
- Molecular formula
- C9H16O2
- Molecular weight
- 156.22
Names & synonyms
Database identifiers
- CAS
123-68-2- PubChem CID
- 31266
- DTXSID
DTXSID1047653- ChEMBL
CHEMBL2229585- ChEBI
CHEBI:171771- UNII
- 3VH84A363D
- EC Number
- 204-642-4
- Nikkaji
- J36.964K
Properties
Physicochemical properties
- Melting point
- -57.45 °C · -57.45°C (estimate)
- Boiling point
- 75 · 75-76 °C/15 mmHg (lit.)
- Density
- 0.887 g/mL · 0.887 g/mL at 25 °C (lit.)
- vapor pressure
- 2.69 hPa · 2.69hPa at 25℃
- FEMA
- 2032 · 2032 | ALLYL HEXANOATE
- refractive index
- 20 · n20/D 1.424(lit.)
- FLAVIS Number
- 9.244 · 09.244 | Allyl hexanoate
- Flash point
- 151 °F · 151 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 0.06 g/l · 0.06g/l
- form
- liquid
- color
- Colorless to Almost colorless
- Odor
- 10 % · at 10.00 % in dipropylene glycol. sweet fruity pineapple tropical ethereal rum arrack fatty cognac
- Odor Type
- fruity
- biological source
- synthetic
- Water Solubility
- PRACTICALLY INSOLUBLE
- JECFA Number
- 3 · 3
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- FRAGRANCEPERFUMINGSKIN CONDITIONING - EMOLLIENTASTRINGENT
- InChI
- 1S/C9H16O2/c1-3-5-6-7-9(10)11-8-4-2/h4H,2-3,5-8H2,1H3
- InChIKey
- RCSBILYQLVXLJG-UHFFFAOYSA-N
- SMILES
- CCCCCC(=O)OCC=C
- LogP
- 3.191 at · 3.191 at 20℃
- CAS DataBase Reference
- 123 · 123-68-2(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- ALLYL HEXANOATE
- EWG's Food Scores
- 1 · 1-2
- FDA UNII
- 3 VH84A363D · 3VH84A363D
- NIST Chemistry Reference
- 2 · Hexanoic acid, 2-propenyl ester(123-68-2)
- EPA Substance Registry System
- Allyl hexanoate (123-68-2)
- UNSPSC Code
- 12352108 · 12352108
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 6 · GHS06,GHS09
- Signal word
- Danger
- Hazard statements
- 301 · H301+H311-H411
- Precautionary statements
- 264 · P264-P270-P273-P280-P301+P310-P302+P352+P312
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- T,N
- Risk Statements
- 22 · 22-24-51/53-R51/53-R24-R22
- Safety Statements
- 36 · 36/37-45-61-S61-S45-S36/37
- RIDADR
- 2810 · UN 2810 6.1/PG 3
- WGK Germany
- 2 · 2
- RTECS
- 6125000 · MO6125000
- TSCA
- TSCA listed
- HazardClass
- 6.1 · 6.1(b)
- PackingGroup
- III
- HS Code
- 29159080 · 29159080
- Storage Class
- 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- Hazard Classifications
- 3 DermalAcute · Acute Tox. 3 DermalAcute Tox. 3 OralAquatic Chronic 2
- Toxicity
- 50 in · The acute oral LD50 in rats was 218 mg/kg and in guinea-pigs 280 mg/kg . The acute dermal LD50 for sample no. 71-20 was reported as 0-3ml/kg in the rabbit
- REACH Registrations
- Active
- Limited Quantities
- 5 L · 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Safety & regulation
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MO6125000
- ridadr
- UN 2810 6.1/PG 3
- hs_code
- 29159080
- Toxicity
- The acute oral LD50 in rats was 218 mg/kg and in guinea-pigs 280 mg/kg . The acute dermal LD50 for sample no. 71-20 was reported as 0-3ml/kg in the rabbit
- risk_code
- 22-24-51/53-R51/53-R24-R22
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS09
- hazard_code
- T,N
- safety_code
- 36/37-45-61-S61-S45-S36/37
- hazard_class
- 6.1(b)
- Storage Class
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
- packing_group
- III
- Hazard statements
- H301+H311-H411
- Limited Quantities
- 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 3 DermalAcute Tox. 3 OralAquatic Chronic 2
- Precautionary statements
- P264-P270-P273-P280-P301+P310-P302+P352+P312
Chemistry & industry
Applications
Uses1. Allyl hexanoate is Used for the preparation of pineapple and other fruit flavors.2. China provides that allyl hexanoate is the spices temporally allowed to use, which is commonly used in the modulation of food spices and tobacco spices with the flavor of strawberry, apricot, peach, sweet orange, pineapple, apple and other fruit. The use amount of allyl hexanoate is according to the normal production needs, such as 210 mg/kg in chewing gum, 32mg/kg in confectionery, 25 mg/kg in baked goods and 11 mg/kg in cold drinks.3. Allyl caproate finds use in perfumes as a part of fruity top notes in combination with green mossy notes. it may form a characteristic part of the fragrance. It also tends to round off the Aldehyde notes in combination with styrallyl esters. it has found extensive use in apple, apricot, orange, peach, pineapple, rum, strawberry, tutti-frutti, etc.4. Widely used in the preparation of food flavors, spices, tobacco flavors and pineapple and other fruit flavors, and also used as an organic synthesis of intermediates.
OccurrenceAllyl hexanoate has also been reported to occur naturally in baked potato, mushroom and pineapples.
UsesAllyl Hexanoate is a liquid flavoring agent with a strong pineapple odor and pale yellow color. it is practically insoluble in propylene glycol and miscible with alcohol, most fixed oils, and mineral oil. it is obtained by chemical synthesis. it can be used alone or in com- bination with other flavoring substances or adjuvants. it is also termed allyl caproate.
General DescriptionAllyl hexanoate is a volatile flavoring compound with a pineapple flavor. It is naturally found in pineapple, baked potatoes and mushrooms. Allyl hexanoate is used as a flavoring agent in chewing gum, candies and baked goods.
Preparation methods
PreparationAllyl hexanoate is directly esterified by hexanoic acid and allyl alcohol under the catalysis of sulfuric acid, and then neutralized, washed with water and rectified to obtain the finished product.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
Additional notes
DefinitionChEBI: 2-Propenyl hexanoate is a fatty acid ester.
Related reactions
Compound notes
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