Basic information
- CAS
4395-92-0- Standard SMILES
CC(C)c1ccc(CC=O)cc1- InChIKey
FSKGFRBHGXIDSA-UHFFFAOYSA-N- Molecular formula
- C11H14O
- Average molar mass
- 162.23 g/mol
Overview
4-Isopropylphenylacetaldehyde is a monoterpenoid.
Names & identifiers
- Preferred name
- p-Isopropylphenylacetaldehyde
- IUPAC
- 2-(4-propan-2-ylphenyl)acetaldehyde
- English name
- 4-isopropylphenylacetaldehyde
- Molecular formula
- C11H14O
- Molecular weight
- 162.23
Names & synonyms
4395-92-04-ISOPROPYLPHENYLACETALDEHYDEp-IsopropylphenylacetaldehydeBenzeneacetaldehyde, 4-(1-methylethyl)-Cuminic acetaldehyde4-Isopropyl phenylacetaldehyde2-[4-(propan-2-yl)phenyl]acetaldehydeFEMA No. 29545KQW56W3YJpara-isopropyl phenylacetaldehyde2-(4-(propan-2-yl)phenyl)acetaldehydeRefChem:99499
Show more names
P-ISOPROPYL PHENYLACETALDEHYDECUMINICACETALDEHYDEp-Cymene-7-carboxyaldehydeISOPROPYLPHENYLACETALDEHYDE4-Isopropylphenylacetaldehyd2-(4-propan-2-ylphenyl)ethanalPARA-ISOPROPYLPHENYLACETALDEHYDE2-(4-isopropylphenyl)acetaldehyde
DTXCID0030669224-522-5DTXSID2052102(4-Isopropylphenyl)acetaldehydeCortexalCumylacetaldehydeCumyl acetaldehyde2-(4-propan-2-ylphenyl)acetaldehyde
Database identifiers
- CAS
4395-92-0- PubChem CID
- 61359
- ChEBI
CHEBI:197242- UNII
- 5KQW56W3YJ
- EC Number
- 224-522-5
- Nikkaji
- J14.563G
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 132
Experimental & physicochemical properties
FragrancesFragrance Ingredient (p-Isopropyl phenylacetaldehyde) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.965-0.975
Flavoring AgentsEU Flavoring substances
Solubility
very slightly
Insoluble in water; soluble in oils
Miscible at room temperature (in ethanol)
Boiling Point
230.00 to 243.00 °C. @ 760.00 mm Hg
230-243 °C
Refractive Index1.515-1.525
Physical DescriptionColourless liquid; powerful, green, refreshingly bark-woody or saplike odour
Physicochemical properties
- Boiling point
- 248.94 °C · 248.94°C (rough estimate)
- Density
- 0.9411 · 0.9411 (rough estimate)
- refractive index
- 1.54 · 1.5400 (estimate)
- FEMA
- 2954 · 2954 | P-ISOPROPYL PHENYLACETALDEHYDE
- FLAVIS Number
- 5.044 · 05.044 | p-Isopropyl phenylacetaldehyde
- storage temp.
- -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
- form
- solid
- Odor
- 10 % · at 10.00 % in dipropylene glycol. earthy fern aldehydic cumin green cortex
- Odor Type
- green
- JECFA Number
- 1024 · 1024
- Cosmetics Ingredients Functions
- PERFUMING
- InChI
- 1S/C11H14O/c1-9(2)11-5-3-10(4-6-11)7-8-12/h3-6,8-9H,7H2,1-2H3
- InChIKey
- FSKGFRBHGXIDSA-UHFFFAOYSA-N
- SMILES
- [H]C(CC1=CC=C(C(C)C)C=C1)=O
- LogP
- 3.12 · 3.12
- Substances Added to Food (formerly EAFUS)
- P-ISOPROPYLPHENYLACETALDEHYDE
- FDA UNII
- 5 KQW56W3YJ · 5KQW56W3YJ
- EPA Substance Registry System
- 4 · Benzeneacetaldehyde, 4-(1-methylethyl)- (4395-92-0)
- UNSPSC Code
- 12352200 · 12352200
- WGK Germany
- 2 · WGK 2
- TSCA
- TSCA listed
- Storage Class
- 11 · 11 - Combustible Solids
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 100% (234 of 234) of all reports.
Not Classified
Aggregated GHS information provided per 234 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Benzeneacetaldehyde, 4-(1-methylethyl)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Benzeneacetaldehyde, 4-(1-methylethyl)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzeneacetaldehyde, 4-(1-methylethyl)-: Environment tier I assessment
Hazard Classes and CategoriesNot Classified
Safety data
- wgk
- WGK 2
- tsca
- TSCA listed
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationBenzeneacetaldehyde, 4-(1-methylethyl)-: ACTIVE
Applications
Descriptionp-Isopropylphenylacetaldehyde has a characteristic bark odor and a citrus, bittersweet, fruity flavor. May be synthesized from cumyl magnesium chloride and ethyl formate or triethyl s-formate followed by acid hydrolysis of the acetal.
Preparation methods
PreparationFrom cumyl magnesium chloride and ethyl formate or triethyl σ-formate followed by acid hydrolysis of the acetal.
Suppliers17 total
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
砌块化学科技（上海）有限公司021-20432219 13918097649 · [email protected]
湖北魏氏化学试剂股份有限公司17771898297 13125137661 · [email protected]
宝鸡缔都医药化工有限公司029-81145305 17791533577 · [email protected]
Guangzhou Yuheng Pharmaceutical Technology Co., Ltd+8613580539051 · [email protected]
上海庞通生物科技有限公司13636417373 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 19370895928 · [email protected]
上海索本生物科技有限公司15088289376;13917786310 · [email protected]
Jilin Chinese Academy of Sciences-yanshen Technology18143011203 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
上海相辉医药科技有限公司13611835272 13611835272 · [email protected]
北京新研汇医药研发有限公司13969155946 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
合肥钼凯医药科技有限公司18001872185; 18001872185 · [email protected]
Related reactions
4 records
Compound notes
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