Cinnamyl 2-methylpropanoate

HCID 7663

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Basic information

CAS: 103-59-3
Standard SMILES: CC(C)C(=O)OCC=Cc1ccccc1
InChIKey: KLKQSZIWHVEARN-UHFFFAOYSA-N
Molecular formula: C13H16O2
Average molar mass: 204.26 g/mol
Monoisotopic mass: 204.11502975

Names & identifiers

Preferred name: Cinnamyl 2-methylpropanoate
IUPAC: 3-phenylprop-2-enyl 2-methylpropanoate
English name: CINNAMYL ISOBUTYRATE
Molecular formula: C13H16O2
Molecular weight: 204.26

Names & synonyms

3-phenylprop-2-enyl 2-methylpropanoateCinnamyl 2-methylpropanoate3-Phenyl-2-propen-1-yl isobutyrateSCHEMBL827614orb3142057CHEMBL31833753-phenylallyl 2-methylpropanoateAKOS028108457DB-040467D95780FEMA 2297Cinnamylisobutyrat

Show more names

CINNAMALISOBUTYRATECINNAMYL ISOBUTYRATE3-PHENYLALLYL ISOBUTYRATEIsobutyric acid ester GuiCINNAMYL-2-METHYLPROPIONATEisobutyricacid,cinnamylesterCinnamyl isobutyrate(kosher)

Database identifiers

CAS: 103-59-3
PubChem CID: 7663
DTXSID: DTXSID6047608
ChEMBL: CHEMBL3183375

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 15
Formal charge: 0
Complexity: 213

Physicochemical properties

Boiling point: 254 °C · 254 °C(lit.)
Density: 1.008 g/mL · 1.008 g/mL at 25 °C(lit.)
refractive index: 20 · n20/D 1.524(lit.)
FEMA: 2297 · 2297 | CINNAMYL ISOBUTYRATE
FLAVIS Number: 9.47 · 09.470 | Cinnamyl isobutyrate
Flash point: 230 °F · >230 °F
storage temp.: Store at room temperature, keep dry and cool
Odor: 100 % · at 100.00 %. sweet fruity almond spicy cinnamyl tropical
Appearance: Colorless to light yellow Liquid
biological source: synthetic
Odor Type: fruity
JECFA Number: 653 · 653
Major Application: cleaning productscosmeticsfood and beveragespersonal care
Cosmetics Ingredients Functions: PERFUMING
InChI: 1S/C13H16O2/c1-11(2)13(14)15-10-6-9-12-7-4-3-5-8-12/h3-9,11H,10H2,1-2H3/b9-6+
InChIKey: KLKQSZIWHVEARN-RMKNXTFCSA-N
SMILES: CC(C)C(=O)OC\C=C\c1ccccc1
LogP: 3.5 · 3.50
CAS DataBase Reference: 103 · 103-59-3(CAS DataBase Reference)
Substances Added to Food (formerly EAFUS): CINNAMYL ISOBUTYRATE
FDA 21 CFR: 172.515 · 172.515
EWG's Food Scores: 1 · 1
FDA UNII: 286 CMK03D · C286CMK03D
NIST Chemistry Reference: 2 · Propanoic acid, 2-methyl-, 3-phenyl-2-propenyl ester(103-59-3)
EPA Substance Registry System: 2 · Propanoic acid, 2-methyl-, 3-phenyl-2-propenyl ester (103-59-3)
UNSPSC Code: 12164502 · 12164502
NACRES: 24 · NA.24
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
WGK Germany: 2 · 2
RTECS: 4558000 · NQ4558000
TSCA: TSCA listed
Storage Class: 10 · 10 - Combustible liquids

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

wgk: 2
tsca: TSCA listed
rtecs: NQ4558000
Signal word: Warning
Symbol(GHS): GHS07
Storage Class: 10 - Combustible liquids
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Uses & manufacturing

Use Classification · 2 items

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Applications · 3 items

UsesCinnamyl Isobutyrate is a synthetic flavoring agent that is a moderately stable, colorless to light yellow liquid of dry fruity color. it is stored in glass or tin containers. it is used to give a lift to jasmine with applications in baked goods and candy at 8 ppm.

UsesCinnamyl isobutyrate may be used as an analytical reference standard for the quantification of the analyte in watermelon (EG) flavored hookah tobacco and leaf oil of Heteropyxis dehniae Suess. using gas chromatography coupled to mass spectrometry (GC-MS).

General DescriptionCinnamyl isobutyrate (CIB) is an aroma component, naturally occurring in the essential oil of cinnamon bark. This fragrance ingredient is widely found in fragrances used in shampoos, decorative cosmetics, fine fragrances, toilet soaps and other toiletries, non-cosmetic products including household cleaners, detergents, etc.

Preparation methods

PreparationBy esterification of cinnamic alcohol with isobutyric acid.

Upstream & downstream products

Upstream raw materials

Isobutyric acid

Suppliers99 total

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]

郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

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