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5-Methyl-2-phenyl-2-hexenal

5-Methyl-2-phenyl-2-hexenal structure

CAS No:
21834-92-4
Formula:
C13H16O
Chemical Name:
5-Methyl-2-phenyl-2-hexenal
Synonyms:
Benzeneacetaldehyde,α-(3-methylbutylidene)-;2-Hexenal,5-methyl-2-phenyl-;α-(3-Methylbutylidene)benzeneacetaldehyde;5-Methyl-2-phenyl-2-hexenal;2-Phenyl-5-methylhex-2-enal;Cocal
Categories:
Cosmetic Ingredient > Perfuming

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Description

5-Methyl-2-phenyl-2-hexenal has a cocoa aroma. It is used in chocolate and cocoa-type flavors

Colourless to slightly yellow liquid; Cocoa-like aroma

5-Methyl-2-phenyl-2-hexenal Basic Attributes

Molecular Weight：

188.27

Exact Mass：

188.27

BRN：

2043290

EC Number：

244-602-3

DSSTox ID：

DTXSID9047419

HScode：

2912299000

Characteristics

PSA：

17.07000

XLogP3：

3.31500

Density：

1.0±0.1 g/cm3

Boiling Point：

96-100 °C @ Press: 0.7 Torr

Flash Point：

>230 °F

Refractive Index：

1.514

Water Solubility：

Soluble in oils; Insoluble in water|Soluble (in ethanol)

Vapor Pressure：

0.000587mmHg at 25°C

Vapor Density：

>1 (vs air)

Safety Information

Transport codes：

NONH for all modes of transport

wgk germany：

hazard class code：

36/38

safety instructions：

26-36/37/39

Marks：

Precautionary statement(s)：

P305 + P351 + P338

Hazard Statements：

H315-H319

GHS Classification：

|Warning|H317 (97.04%): May cause an allergic skin reaction [Warning Sensitization, Skin]|P261, P272, P280, P302+P352, P321, P333+P313, P363, and P501|Aggregated GHS information provided by 1488 companies from 6 notifications to the ECHA C&L Inventory.

5-Methyl-2-phenyl-2-hexenal Use and Manufacturing

Methods of Manufacturing

It is formed by aldol condensation of phenylacetaldehyde and isopropylacetaldehyde.

Uses

GB 2760-1996 stipulates that it is temporarily allowed to use food spices. Mainly for the preparation of chocolate flavor and cocoa flavor.

Manufacturing Info：

Benzeneacetaldehyde, .alpha.-(3-methylbutylidene)-: ACTIVE

Use Classification：

Food additives -> Flavoring Agents|Flavoring Agents -> JECFA Flavorings Index

Food Additive Classes：

Flavoring Agents

Computed Properties

Molecular Weight:188.26
XLogP3:3.4
Hydrogen Bond Acceptor Count:1
Rotatable Bond Count:4
Exact Mass:188.120115130
Monoisotopic Mass:188.120115130
Topological Polar Surface Area:17.1
Heavy Atom Count:14
Complexity:197
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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5-Methyl-2-Phenyl-2-Hexenal, CAS No.: 21834-92-4

CAS No.: 21834-92-4

Grade: Food Grade

Content: 96.0%

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Guide of 5-Methyl-2-phenyl-2-hexenal

Description
Basic Attributes
Characteristics
Safety Information
Use and Manufacturing
Computed Properties
Recommended Suppliers
Learn More Other Chemicals

5-Methyl-2-phenyl-2-hexenal

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