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Basic information
- CAS
2639-63-6- Standard SMILES
CCCCCCOC(=O)CCC- InChIKey
XAPCMTMQBXLDBB-UHFFFAOYSA-N- Molecular formula
- C10H20O2
- Average molar mass
- 172.268 g/mol
- Monoisotopic mass
- 172.14632988
Names & identifiers
- Preferred name
- Hexyl butyrate
- IUPAC
- Hexyl butanoate
- English name
- Hexyl butyrate
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26
Names & synonyms
HEXYL BUTANOATEFEMA 2568HexylbutyratHEXYL BUTYRATE1-hexylbutyrateHEXYL-N-BUTYRATEHexyl butyrate63n-hexylbutanoate1-Hexyl butyrateN-HEXYL BUTYRATE
Database identifiers
- CAS
2639-63-6- PubChem CID
- 17525
- DTXSID
DTXSID8047559- ChEMBL
CHEMBL3182794- ChEBI
CHEBI:87559- UNII
- 74HY6P24G7
- EC Number
- 220-136-6
- Nikkaji
- J77.594K
Properties
Physicochemical properties
- Melting point
- -78 °C · -78°C
- Boiling point
- 205 °C · 205 °C(lit.)
- Density
- 0.851 g/mL · 0.851 g/mL at 25 °C(lit.)
- vapor pressure
- 30 Pa · 30Pa at 20℃
- FEMA
- 2568 · 2568 | HEXYL BUTYRATE
- refractive index
- 20 · n20/D 1.417(lit.)
- FLAVIS Number
- 9.045 · 09.045 | Hexyl butyrate
- Flash point
- 178 °F · 178 °F
- storage temp.
- 30 °C · Store below +30°C.
- color
- Colorless to Almost colorless
- Odor
- 10 % · at 10.00 % in dipropylene glycol. green sweet fruity apple waxy soapy
- Odor Type
- green
- biological source
- synthetic
- Water Solubility
- 20.3 mg/L · 20.3mg/L at 20℃
- Thermal Conductivity
- 0.137 W/ · 0.137 W/(m·K) at 25 ℃
- JECFA Number
- 153 · 153
- Henry's Law Constant
- 1.1 · 1.1×10-2 mol/(m3Pa) at 25℃, Dupeux et al. (2022)
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3
- InChIKey
- XAPCMTMQBXLDBB-UHFFFAOYSA-N
- SMILES
- CCCCCCOC(=O)CCC
- LogP
- 4.4 at · 4.4 at 35℃
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- ET4203000
- ridadr
- 3272
- hs_code
- 2915 60 19
- Toxicity
- LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 16
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H227
- REACH Registrations
- Active
- Precautionary statements
- P210-P280-P370+P378-P403+P235-P501
Chemistry & industry
Applications
DescriptionHexyl butyrate has a characteristic fruity (apricot) odor and a sweet taste suggestive of pineapple. May be synthesized from butyric acid and n-hexyl alcohol in the presence of HCL.
OccurrenceReported found in the essential oils of lavender and lavandin and in the oil from fruits of Heracleum giganteum. Also reported found in apple, apricot, banana, citrus peel oils, cranberry, guava, grapes, strawberry fruit and jam, thymus, Gruyere cheese, beer, cognac, rum, cider, tea, passion fruit, plum, plumcot, starfruit, mango, mountain papaya, Chinese quince peel and hog plum (Spondias mombins L.)
UsesGB 2760-96 specifies Hexyl butyrate as a permitted edible flavoring. It is mainly used in the formulation of flavorings for pineapple, apple, citrus, melon, kiwi, pear, and strawberry.
Preparation methods
PreparationFrom butyric acid and n-hexyl alcohol in the presence of HCl
Upstream & downstream products
Upstream raw materials
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
湖北成丰化工有限公司13125175253 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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