Basic information
- CAS
59558-23-5- Standard SMILES
CCCCCCCC(=O)Oc1ccc(C)cc1- InChIKey
ALRYNTSLFYRKGF-UHFFFAOYSA-N- Molecular formula
- C15H22O2
- Average molar mass
- 234.33 g/mol
- Monoisotopic mass
- 234.16197994
Overview
4-Methylphenyl octanoate is a member of phenols and a benzoate ester.
Names & identifiers
- Preferred name
- p-Cresyl octanoate
- IUPAC
- (4-methylphenyl) octanoate
- English name
- n-Octanoic acid p-tolyl ester
- Molecular formula
- C15H22O2
- Molecular weight
- 234.33
Names & synonyms
p-Tolyl octanoatep-Cresyl octanoate4-Methylphenyl octanoatep-Cresyl caprylatep-Tolyl n-octanoaten-Octanoic acid p-tolyl esterNarcissin KOctanoic acid, 4-methylphenyl esterpara-Tolyl octanoateMethylphenyl octanoate, p-Tolyl octanoate, P-Cresyl octanoate, p-
Show more names
FEMA 3733Nsc24727Wln: 7vor D1P-TOLYL CAPRYLATEp-cresyloctanoatep-Cresyl capyrlate
FEMA No. 3733EINECS 261-803-1p-Cresyl capryrateUNII-065NCY25ZEBRN 3270557065NCY25ZEAI3-31049NSC-24727
Database identifiers
- CAS
59558-23-5- PubChem CID
- 43046
- DTXSID
DTXSID9052262- ChEBI
CHEBI:196146- UNII
- 065NCY25ZE
- EC Number
- 261-803-1
- Nikkaji
Properties
Computed structural properties
- XLogP
- 5
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 205
Experimental & physicochemical properties
FragrancesFragrance Ingredient (p-Tolyl octanoate) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.952-0.960
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in oils
miscible (in ethanol)
Boiling Point265 °C
Refractive Index1.478-1.488
Physical DescriptionColourless oily liquid
Physicochemical properties
- Boiling point
- 175 °C · 175 °C / 12mmHg
- Density
- 0.95 · 0.95
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): 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 1603 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: Octanoic acid, 4-methylphenyl ester
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Octanoic acid, 4-methylphenyl ester: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Octanoic acid, 4-methylphenyl ester: Human health tier I assessment
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- tsca
- TSCA listed
- rtecs
- RH0787500
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315
- Precautionary statements
- P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P501
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 InformationOctanoic acid, 4-methylphenyl ester: ACTIVE
Applications
Usesp-Tolyl n-Octanoate is very useful in floral perfume bases, where green-herbaceous, mild og oily undertones should accompany the distinctly floral notes. Blends well with Indole, with Rose bases, Jasmin bases, Lily, Hyacinth and Narcissus, etc. The odor effect is persistent yet very discrete, provided the ester is free from Caprylic acid, and free from Cresol.
Preparation methods
PreparationFrom p-cresol and octanoic acid, using phosphorus oxychloride as a catalyst.
Suppliers25 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
江苏星科元信息科技有限公司400-605-7200 15335295587 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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