CAS 104-09-6 Lilac acetaldehyde (HCID 61006)

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Basic information

CAS: 104-09-6
Standard SMILES: Cc1ccc(CC=O)cc1
InChIKey: CIXAYNMKFFQEFU-UHFFFAOYSA-N
Molecular formula: C9H10O
Average molar mass: 134.17 g/mol
Monoisotopic mass: 134.07316494

Overview

(4-Methylphenyl)acetaldehyde is a member of phenylacetaldehydes.

Names & identifiers

Preferred name: Lilac acetaldehyde
IUPAC: 2-(4-methylphenyl)acetaldehyde
English name: p-Methylphenylacetaldehyde
Molecular formula: C9H10O
Molecular weight: 134.18

Names & synonyms

104-09-6(4-Methylphenyl)acetaldehyde2-(4-methylphenyl)acetaldehydep-TolylacetaldehydeP-METHYLPHENYLACETALDEHYDEBENZENEACETALDEHYDE, 4-METHYL-Lilac acetaldehyde4-MethylbenzeneacetaldehydeAcetaldehyde, p-tolyl-FEMA No. 3071Methylphenylacetaldehyde, p-EINECS 203-173-2

Show more names

FEMA 3071Tolylacetaldehydp-Tolylacetaldehyd4-tolyacetaldehyde4-TOLYLACETALDEHYDEp-Toly-acetoaldehyde2-P-TOLYLACETALDEHYDE

7L6760H4LHDTXSID0051524P-TOLYLACETALDEHYDE [FHFI]RefChem:799163DTXCID6030073203-173-22-(p-tolyl)acetaldehydep-Tolyl-acetaldehyde

Database identifiers

CAS: 104-09-6
PubChem CID: 61006
DTXSID: DTXSID0051524
ChEBI: CHEBI:178623

Properties

Computed structural properties

XLogP: 1.9
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 101

Experimental & physicochemical properties

SpringerMaterials PropertiesViscosity

FragrancesFragrance Ingredient (p-Tolylacetaldehyde) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density1.010-1.016

Flavoring AgentsEU Flavoring substances

Solubility · 3 items

1162 mg/L @ 20 °C (exp)

Insoluble in water; soluble in oils

Miscible at room temperature (in ethanol)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H317 (89.3%): May cause an allergic skin reaction [Warning Sensitization, Skin]

P261, P264+P265, P272, P280, P302+P352, P305+P354+P338, P317, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 356 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 3 items

Chemical: Benzeneacetaldehyde, 4-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Benzeneacetaldehyde, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Benzeneacetaldehyde, 4-methyl-: Environment tier I assessment

Hazard Classes and CategoriesSkin Sens. 1A (89.3%)

Safety data

tsca: TSCA listed
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H317
Precautionary statements: P261-P272-P280-P302+P352-P333+P313-P321-P363-P501

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

Use Classification · 4 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzeneacetaldehyde, 4-methyl-: ACTIVE

Applications

Uses4-Methylphenylacetaldehyde (p-Tolylacetaldehyde) is used in perfumes, e.g., in soap, in tobacco fragrances, in the preparation of pesticides, etc.

Preparation methods · 1 item

PreparationFrom p-methylbenzaldehyde; also from p-methylbenzyl chloride and hexamethylene tetramine.The methods of preparation correspond closely to those of phenylacetaldehyde. Thus, the compound can be prepared by glycidic ester synthesis from 4-methylbenzaldehyde and chloroacetate ester, by hydroformylation of 4-methylbenzylhalide with Co2(CO)8Na2CO3 in acetonitrile, or by oxidation of 4-methylstyrene.