Basic Description

Synonyms	125643-61-0 \| Octyl-3,5-di-tert-butyl-4-hydroxy-hydrocinnamate \| Antioxidant 1135 \| 13417-12-4 \| Octyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate \| octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate \| C25H42O3 \| Octyl-3,5-di-tert-butyl-4-hydroxyhydrocinnamate \| SC
Specifications & Purity	≥98%
Storage Temp	Protected from light,Room temperature
Shipped In	Normal
Product Description	Octyl-3,5-di-tert-butyl-4-hydroxyhydrocinnamate is an intermediate in synthesizing 7,9-Di-tert-butyl-1-oxaspiro[4.5]deca-6,9-diene-2,8-dione (D493755), an antioxidant naturally found in aerial parts of Gmelina asiatica Linn (Verbenaceae). It is also found in essential oils of some Stachys species from Mediterranean area. It is an impurity of Irganox used in the food packaging.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Fatty Acyls
    - Subclass Fatty alcohol esters

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty alcohol esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty alcohol esters
Alternative Parents	Phenylpropanes Phenols Fatty acid esters Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Fatty alcohol ester - Phenylpropane - Phenol - Fatty acid ester - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as fatty alcohol esters. These are ester derivatives of a fatty alcohol.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

Pubchem Sid	504765074
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/504765074
IUPAC Name	octyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
INCHI	InChI=1S/C25H42O3/c1-8-9-10-11-12-13-16-28-22(26)15-14-19-17-20(24(2,3)4)23(27)21(18-19)25(5,6)7/h17-18,27H,8-16H2,1-7H3
InChIKey	CFXCGWWYIDZIMU-UHFFFAOYSA-N
Smiles	CCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Isomeric SMILES	CCCCCCCCOC(=O)CCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
Molecular Weight	390.61
Reaxy-Rn	2169014
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2169014&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

13 results found

Lot Number	Certificate Type	Date	Item
C23241452	Certificate of Analysis	Feb 15, 2023	O302304
C23241458	Certificate of Analysis	Feb 15, 2023	O302304
C23241459	Certificate of Analysis	Feb 15, 2023	O302304
C23241460	Certificate of Analysis	Feb 15, 2023	O302304
C23241446	Certificate of Analysis	Feb 15, 2023	O302304
C23241455	Certificate of Analysis	Feb 15, 2023	O302304
C23241457	Certificate of Analysis	Feb 15, 2023	O302304
G2404044	Certificate of Analysis	Feb 15, 2023	O302304
C23241493	Certificate of Analysis	Feb 15, 2023	O302304
I2224514	Certificate of Analysis	Jul 18, 2022	O302304
I2226101	Certificate of Analysis	Jul 18, 2022	O302304
I2224515	Certificate of Analysis	Jul 18, 2022	O302304
I2224516	Certificate of Analysis	Jul 18, 2022	O302304

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Chemical and Physical Properties

Sensitivity	Light sensitive
Molecular Weight	390.600 g/mol
XLogP3	8.400
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	13
Exact Mass	390.313 Da
Monoisotopic Mass	390.313 Da
Topological Polar Surface Area	46.500 Å²
Heavy Atom Count	28
Formal Charge	0
Complexity	420.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

Citations of This Product

How to Cite Aladdin Scientific Products?

1. Changqing Miao, Zhiying Ma, Laigui Yu, Wenya Tang, Ginping Li, Gairong Chen, Mengbing Cui. (2022) Controllable Synthesis and Synergistic Antioxidation Mechanism of Poly(p-methoxyphenol-phenylamine) in Biodegradable Vegetable-Based Lubricating Oils. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH, 61 (43): (15784–15795).
2. Changqing Miao, Yanbo Wang, Zhiying Ma, Yang Luo, Yu Miao, Pingfang Yuan, Jiao Guo, Gairong Chen, Hongbo Liu. (2021) Synthesizing Hindered Structure Poly (p-Phenylenediamine) by Enzymatic Catalysis and Evaluating Its Antioxidation Mechanism in Biodegradable Castor Oils. JOURNAL OF THE AMERICAN OIL CHEMISTS SOCIETY, 98 (6): (673-682).
3. Changqing Miao, Lei Zhang, Ke Zheng, Yuanchen Cui, Shengmao Zhang, Laigui Yu, Pingyu Zhang. (2015) Synthesis of ploy(p-methoxyphenol) and evaluation of its antioxidation behavior as an antioxidant in several ester oils. TRIBOLOGY INTERNATIONAL, 88 (95).

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SKU	Size	Availability	Price
O302304-5g	5g	2	$21.90
O302304-25g	25g	3	$55.90
O302304-100g	100g	3	$138.90
O302304-500g	500g	1	$447.90

Octyl-3,5-di-tert-butyl-4-hydroxy-hydrocinnamate - ≥98%, high purity , CAS No.125643-61-0