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Isoamyl decanoate

HCID 75320
NotesReactions
Basic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
Substructure searchFind similar structures

Basic information

CAS
2306-91-4
Standard SMILES
CCCCCCCCCC(=O)OCCC(C)C
InChIKey
XDOGFYDZGUDBQY-UHFFFAOYSA-N
Molecular formula
C15H30O2
Average molar mass
242.4 g/mol
Monoisotopic mass
242.2245802

Overview

3-Methylbutyl decanoate is a fatty acid ester.

Names & identifiers

Preferred name
Isoamyl decanoate
IUPAC
3-methylbutyl decanoate
English name
n-Capric acid isoamyl ester
Molecular formula
C15H30O2
Molecular weight
242.4

Names & synonyms

Isoamyl decanoate2306-91-4Isopentyl decanoate3-Methylbutyl decanoateDecanoic acid, 3-methylbutyl esterZ10YO60833DTXSID7062320RefChem:148997DTXCID4036801218-982-6isoamyl capraten-Capric acid isoamyl ester
Show more names
Isopentyl caprateISOAMYL N-CAPRATEISO-AMYL-DECANOATEIsopentyl decylateISOAMYL N-DECANOATEIsopentyl caprilate
iso-Amyl n-decanoateMFCD00053822Pentadecanoic acid, 3-methylbutyl esterDecanoic Acid Isoamyl EsterIsoamyl decanoate (natural)IsopentyldecanoateUNII-Z10YO60833EINECS 218-982-6

Database identifiers

CAS
2306-91-4
PubChem CID
75320
DTXSID
DTXSID7062320
ChEMBL
CHEMBL4633592
ChEBI
CHEBI:172090
UNII
Z10YO60833
EC Number

Properties

Computed structural properties

XLogP
5.9
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
12
Heavy atoms
17
Formal charge
0
Complexity
176

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
FragrancesFragrance Ingredient (3-Methylbutyl decanoate) -> IFRA transparency List
Flavoring AgentsEU Flavoring substances
Boiling Point286.00 to 287.00 °C. @ 760.00 mm Hg

Physicochemical properties

Boiling point
124 °C · 124 °C / 3mmHg
Density
0 · 0,86 g/cm3
FLAVIS Number
9.598 · 09.598 | Isopentyl decanoate
refractive index
1.431 · 1.4310-1.4330
Flash point
148 °C · 148°C
form
clear liquid
color
Colorless to Almost colorless
Odor
100 % · at 100.00 %. waxy banana fruity sweet cognac green

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 · 3 items

This chemical does not meet GHS hazard criteria for > 99.9% (1384 of 1385) of all reports.

Not Classified

Aggregated GHS information provided per 1385 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Regulatory Information · 3 items

Chemical: Decanoic acid, 3-methylbutyl ester

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

Decanoic acid, 3-methylbutyl ester: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesNot Classified

Safety data

wgk
WGK 3
tsca
TSCA listed
hs_code
2915.90.1800
Signal word
Warning
Storage Class
11 - Combustible Solids
Hazard statements
H319-H315
Precautionary statements
P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Pharmacology

Cellular LocationsExtracellular

Uses & manufacturing

Use ClassificationFragrance Ingredients
General Manufacturing InformationDecanoic acid, 3-methylbutyl ester: ACTIVE

Applications

UsesIsoamyl Decanoate is a biochemical reagent that can be used as a biological material or organic compound for life science related research.

Preparation methods · 1 item

PreparationCurrently, concentrated sulfuric acid is commonly used for the esterification of decanoates, but this method involves numerous side reactions, difficult product post-processing, equipment corrosion, and environmental pollution. In recent years, research on supported heteropoly acids (salts) has received widespread attention. Heteropoly acids are a type of solid superacid and are green and environmentally friendly catalysts that can replace liquid acids. In both homogeneous and heterogeneous systems, they can serve as high-performance acid-base, redox, or bifunctional catalysts, possessing advantages such as high activity, non-corrosiveness to equipment, and low pollution. Supporting heteropoly acids on solid supports can significantly increase their specific surface area and catalytic activity, exhibiting low-temperature, rapid, and highly efficient heterogeneous catalyst characteristics in many organic synthesis reactions. This has become a current hot topic in heteropoly acid catalysis research.

Suppliers55 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

Related reactions

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New reaction record

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Compound notes

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On this pageBasic informationOverviewNames & identifiersPropertiesSafety & regulationChemistry & industryRelated reactionsCompound notes
218-982-6
Nikkaji
J584C
Odor Type
waxy
InChI
1S/C15H30O2/c1-4-5-6-7-8-9-10-11-15(16)17-13-12-14(2)3/h14H,4-13H2,1-3H3
InChIKey
XDOGFYDZGUDBQY-UHFFFAOYSA-N
SMILES
CCCCCCCCCC(=O)OCCC(C)C
LogP
6.234 · 6.234 (est)
FDA UNII
10 YO60833 · Z10YO60833
EPA Substance Registry System
Isoamyl decanoate (2306-91-4)
UNSPSC Code
12352200 · 12352200
Signal word
Warning
Hazard statements
319 · H319-H315
Precautionary statements
264 · P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
WGK Germany
3 · WGK 3
TSCA
TSCA listed
HS Code
2915.9 · 2915.90.1800
Storage Class
11 · 11 - Combustible Solids
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
爱斯特(成都)生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
毕佳索(上海毕得医药科技股份有限公司)400-6005915 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
吉良化学21-62165282 · [email protected]
湖北微斯汀科技有限公司027-61182895 13367240285 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
上海毕得医药科技股份有限公司400-164-7117 18317119277 · [email protected]
泰安嘉岳生物化工有限公司15318151873 13561760680 · [email protected]
陕西晶和医药科技有限公司029-86062279 13324594253 · [email protected]
海南瀚海致远生物科技有限公司18171012772 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354; +1-00000000000 · [email protected]
九鼎化学(上海)科技有限公司4009209199 · [email protected]
常州安奈凯医药科技有限公司+86-0519-8359-8696 · [email protected]
泰安嘉岳生物化工有限公司15318151873 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
上海阿拉丁生化科技股份有限公司6206333 13167063860 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海麦克林生化科技股份有限公司50706066 15221275939 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
湖北世腾化工科技有限公司19086915685 18971850150 · [email protected]
上海贤鼎生物科技有限公司021-021-52271985 17721149837 · [email protected]
河南威梯希化工科技有限公司0371-53370800 18037197114 · [email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
上海易恩化学技术有限公司400-400-1332688 18019345275 · [email protected]
career henan chemical co+86-0371-86658258 · [email protected]
武汉赢元贝商贸有限公司86-13349903920 13349903920 · [email protected]
上海问彩新材料科技有限公司15721586846 · [email protected]
TCI Chemicals (India) Pvt. Ltd.[email protected]
Aladdin Scientific[email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
TargetMol中国(陶术生物)4008200310 15002144251 · [email protected]
Wuxi Rejoys chemical Technology Co., Ltd.0510-86103381 · [email protected]
湖北中隆康盛精细化工有限公司027-027-83850178 18162590268 · [email protected]
SHANGHAI KEAN TECHNOLOGY CO., LTD.+8613817748580 · [email protected]
河南香多实业有限公司+86-15981848961 · [email protected]
Hebei Fengmu Trading Co., Ltd.+86-15632192160 · [email protected]
上海捷世凯生物科技有限公司021-57520305 13795461237 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
Henan Allgreen Chemical Co.,LTD+86-37155567971 +86-13633837469 · [email protected]

Additional notes

DefinitionChEBI: 3-Methylbutyl decanoate is a fatty acid ester.