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Basic information
- CAS
2349-13-5- Standard SMILES
CCCCCCCOC(=O)C(C)C- InChIKey
RFDUMBPGZUIKOG-UHFFFAOYSA-N- Molecular formula
- C11H22O2
- Average molar mass
- 186.295 g/mol
- Monoisotopic mass
- 186.16197994
Names & identifiers
- Preferred name
- Propanoic acid, 2-methyl-, heptyl ester
- IUPAC
- Heptyl 2-methylpropanoate
- English name
- HEPTYL ISOBUTYRATE
- Molecular formula
- C11H22O2
- Molecular weight
- 186.29
Names & synonyms
FEMA 2550ENT 21506HeptyI isobutyrateHEPTYL ISOBUTYRATEHEPTYL ISOBUTYRATE 98+%Heptyl 2-methylpropanoatePROPANOICACID,2-METHYL-,HEPHEPTYL ISOBUTYRATE USP/EP/BPIsobutyric acid, heptyl ester2-methyl-propanoicaciheptylester
Database identifiers
- CAS
2349-13-5- PubChem CID
- 61304
- DTXSID
DTXSID6062339- ChEBI
CHEBI:179379- UNII
- FE997Z53QF
- EC Number
- 219-076-3
- Nikkaji
- J99.513D
Properties
Physicochemical properties
- Melting point
- -57.5 °C · -57.5°C (estimate)
- Boiling point
- 212 °C · 212 °C(lit.)
- Density
- 0.863 g/mL · 0.863 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.418(lit.)
- FEMA
- 2550 · 2550 | HEPTYL ISOBUTYRATE
- FLAVIS Number
- 9.42 · 09.420 | Heptyl isobutyrate
- Flash point
- 183 °F · 183 °F
- Odor
- 100 % · at 100.00 %. sweet green fruity warm floral apple cherry apricot
- Odor Type
- fruity
- JECFA Number
- 190 · 190
- LogP
- 4.24 · 4.24
- Substances Added to Food (formerly EAFUS)
- HEPTYL ISOBUTYRATE
- FDA 21 CFR
- 172.515 · 172.515
- FDA UNII
- 997 Z53QF · FE997Z53QF
- EPA Substance Registry System
- 2 · Propanoic acid, 2-methyl-, heptyl ester (2349-13-5)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36
- WGK Germany
- 3 · 3
- TSCA
Safety & regulation
Safety data
- wgk
- 3
- tsca
- TSCA listed
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
DescriptionHeptyl isobutyrate has a characteristic woody odor with distinctly herbaceous, sweet undernotes and a sweet herbaceous, fruity, and slightly warm, floral taste. Synthesis: By esterification of n-heptanol with isobutyric acid.
OccurrenceReported found in the essential oil of hops
UsesHeptyl Isobutyrate is a synthetic flavoring agent that is a stable, colorless liquid of fruity odor. it should be stored in glass or tin con- tainers. it is used in flavors for pineapple, pear, and orange with applications in beverages, ice cream, candy, and baked goods at 1–3 ppm.
Preparation methods
PreparationBy esterifcation of n-heptanol with isobutyric acid.
Upstream & downstream products
Upstream raw materials
Suppliers6 total
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
BOC Sciences[email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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