Basic information
- CAS
55066-56-3- Standard SMILES
Cc1ccc(OC(=O)CC(C)C)cc1- InChIKey
MVDPTWHTUYDLTL-UHFFFAOYSA-N- Molecular formula
- C12H16O2
- Average molar mass
- 192.25 g/mol
- Monoisotopic mass
- 192.11502975
Overview
4-Methylphenyl 3-methylbutanoate is a member of phenols and a benzoate ester.
Names & identifiers
- Preferred name
- p-Cresyl isovalerate
- IUPAC
- (4-methylphenyl) 3-methylbutanoate
- English name
- ISOVALERIC ACID P-TOLYL ESTER
- Molecular formula
- C12H16O2
- Molecular weight
- 192.25
Names & synonyms
55066-56-3p-Cresyl isovaleratep-Tolyl isovalerate4-Methylphenyl 3-methylbutanoateCresyl isovalerate, p-p-tolyl 3-methylbutyrateTolyl isovalerate, P-FEMA No. 3387C8JG0XTQ0ZMethylphenyl 3-methylbutyrate, p-Butanoic acid, 3-methyl-, 4-methylphenyl esterTolyl 3-methylbutyrate, p-
Show more names
FEMA 3387Para-cresylp-TolylisovaleratP-CRESOL ISOVALERATEP CRESYL ISOVALERATEp-TolylIsovalerate>Para-cresyl isovaleratep-Tolyl 3-methylbutanoate
Cresyl 3-methylbutanoate, p-NSC 32511DTXSID6047159AI3-24274p-Cresyl 3-methylbutanoateEINECS 259-465-5NSC-32511DTXCID4027159
Database identifiers
- CAS
55066-56-3- PubChem CID
- 62092
- DTXSID
DTXSID6047159- ChEMBL
Properties
Computed structural properties
- XLogP
- 3.5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 179
Experimental & physicochemical properties
SpringerMaterials PropertiesSurface tension
FragrancesFragrance Ingredient (p-Tolyl 3-methylbutyrate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.977-0.987
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point103 °C (2 mm Hg)
Refractive Index1.485-1489
Physical DescriptionColourless liquid, tobacco-like, animal, sweet herbaceous odour
Physicochemical properties
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 59.3% (54 of 91) of all reports.
Warning
H302 (39.6%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 91 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Butanoic acid, 3-methyl-, 4-methylphenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Butanoic acid, 3-methyl-, 4-methylphenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Butanoic acid, 3-methyl-, 4-methylphenyl ester: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (39.6%)
Safety data
- wgk
- WGK 3
- tsca
- TSCA listed
- hs_code
- 2916399090
- risk_code
- 43
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 36/37
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302-H315-H319-H335
- Hazard Classifications
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
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
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationButanoic acid, 3-methyl-, 4-methylphenyl ester: ACTIVE
Applications
OccurrenceNaturally occurring in passion fruit, raspberry, rum, whiskey, coffee, tea and soybean.
UsesP-Cresyl isovalerate is useful as a modifier for Civet, Skatole, Phenylacetic acid, etc. in Civet bases and other animal types bases.
UsesP-Cresyl isovalerate is prepared from para-Cresol and iso- Valeric acid with Phosphoroxychloride.
Upstream & downstream products
Upstream raw materials
Suppliers49 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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