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Basic information
- Standard SMILES
CC(C)CCOC(=O)CC(C)C- InChIKey
XINCECQTMHSORG-UHFFFAOYSA-N- Molecular formula
- C10H20O2
- Average molar mass
- 172.268 g/mol
- Monoisotopic mass
- 172.14632988
Names & identifiers
- Preferred name
- 3-Methylbutyl 3-methylbutanoate
- IUPAC
- 3-Methylbutyl 3-methylbutanoate
- English name
- 3-Methylbutyl 3-methylbutanoate
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26
Names & synonyms
Database identifiers
- CAS
659-70-1- PubChem CID
- 12613
- DTXSID
DTXSID8044757- ChEMBL
CHEMBL3189076- ChEBI
CHEBI:31727- UNII
- 16M1VA1FJY
- EC Number
- 211-536-1
- Nikkaji
- J2.103B
Properties
Physicochemical properties
- Melting point
- -58.15 °C · -58.15°C
- Boiling point
- 192 · 192-193 °C (lit.)
- Density
- 0.854 g/mL · 0.854 g/mL at 25 °C (lit.)
- vapor pressure
- 0.8 hPa · 0.8 hPa (20 °C)
- FEMA
- 2085 · 2085 | ISOAMYL ISOVALERATE
- refractive index
- 20 · n20/D 1.412(lit.)
- FLAVIS Number
- 9.463 · 09.463 | 3-Methylbutyl 3-methylbutyrate
- Flash point
- 152 °F · 152 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 0.016 g/l · 0.016g/l
- form
- clear liquid
- color
- Colorless to Almost colorless
- Odor
- 100 % · at 100.00 %. sweet fruity green ripe apple jammy tropical
- Odor Type
- fruity
- biological source
- synthetic
- Water Solubility
- 48.1 mg/L · 48.1mg/L at 20℃
- Merck
- 14 · 14,5121
- JECFA Number
- 50 · 50
- Henry's Law Constant
- 4 · 4.0×10-3 mol/(m3Pa) at 25℃, Yaws (1999)
- Major Application
- flavors and fragrances
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C10H20O2/c1-8(2)5-6-12-10(11)7-9(3)4/h8-9H,5-7H2,1-4H3
- InChIKey
- XINCECQTMHSORG-UHFFFAOYSA-N
- SMILES
- CC(C)CCOC(=O)CC(C)C
- LogP
- 3.8 at · 3.8 at 35℃
- CAS DataBase Reference
- 659 · 659-70-1(CAS DataBase Reference)
- Substances Added to Food (formerly EAFUS)
- ISOAMYL ISOVALERATE
- FDA 21 CFR
- 172.515 · 172.515
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 16 M1VA1FJY · 16M1VA1FJY
- NIST Chemistry Reference
- 3 · Butanoic acid, 3-methyl-, 3-methylbutyl ester(659-70-1)
- EPA Substance Registry System
- 3 · 3-Methylbutyl isovalerate (659-70-1)
- UNSPSC Code
- 12352108 · 12352108
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 411 · H411
- Precautionary statements
- 273 · P273-P391-P501
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- WGK Germany
- 2 · 2
- RTECS
- 1508000 · NY1508000
- TSCA
- TSCA listed
- HS Code
- 2915 · 2915 60 90
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 · Aquatic Chronic 2
- Toxicity
- 50 orally · LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- REACH Registrations
- Active
Safety & regulation
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- NY1508000
- hs_code
- 2915 60 90
- Toxicity
- LD50 orally in Rabbit: > 5000 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- hazard_code
- Xi
- safety_code
- 26-36/37/39
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H411
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Chronic 2
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Applications
DescriptionIsoamyl isovalerate has a characteristic fruity odor and a sweet apple-like flavor. May be prepared by passing vapors of isoamyl alcohol and isovaleric aldehyde over a copper uranium based catalyst at 240 - 280°C in the presence of hydrogen.
OccurrenceReported found in the ether oil from leaves of Eucalyptus microcorys, angelica root oil and mastic gum leaf and fruit oils. Also reported in wine, oil of hop, olive oil, banana, tomato, peppermint and spearmint oil, beer, rum, whiskies, cider, sherry, plum, quince, cherimoya and lamb’s lettuce.
UsesIsopentyl 3-Methylbutanoate is used in method for preparing essence compound of olfactory recognition book suitable for olfactory sense of Chines.
UsesAs apple essence for flavoring liqueurs and candy.
General DescriptionIsoamyl isovalerate is an apple flavor volatile compound mainly found in apple and banana. It is used as a flavoring agent in chewing gums, candies and baked goods.
Preparation methods
PreparationBy passing vapors of isoamyl alcohol and isovaleric aldehyde over a copper–uranium-based catalyst at 240 to 280°C in the presence of hydrogen
Upstream & downstream products
Upstream raw materials
Downstream products
Additional notes
DefinitionChEBI: Isoamyl isovalerate is a fatty acid ester.
Related reactions
No reaction records under the current filter.
Linked notes
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