Basic Description

Synonyms	InChI=1/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H \| n-Pentyl n-butyrate \| NSC 7935 \| AMYL BUTYRATE [FCC] \| MFCD00048850 \| Amyl butanoate \| EINECS 208-739-2 \| NSC7935 \| NSC-7935 \| AI3-06124 \| AMYL BUTYRATE [FHFI] \| B0755 \| n-Pentyl butyrate \| Butanoic a
Specifications & Purity	≥99%
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

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

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
External Descriptors	butyrate ester
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	488181215
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488181215
IUPAC Name	pentyl butanoate
INCHI	InChI=1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3
InChIKey	CFNJLPHOBMVMNS-UHFFFAOYSA-N
Smiles	CCCCCOC(=O)CCC
Isomeric SMILES	CCCCCOC(=O)CCC
RTECS	ET5956000
UN Number	2620
Packing Group	III
Molecular Weight	158.24
Beilstein	2(4)790
Reaxy-Rn	1752307
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1752307&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.

10 results found

Lot Number	Certificate Type	Date	Item
E2309286	Certificate of Analysis	Feb 10, 2023	A111359
E2309295	Certificate of Analysis	Feb 10, 2023	A111359
E2309296	Certificate of Analysis	Feb 10, 2023	A111359
E2309289	Certificate of Analysis	Feb 10, 2023	A111359
A2330490	Certificate of Analysis	Aug 20, 2022	A111359
I2203081	Certificate of Analysis	Aug 20, 2022	A111359
I2203082	Certificate of Analysis	Aug 20, 2022	A111359
I2203083	Certificate of Analysis	Aug 20, 2022	A111359
G1802094	Certificate of Analysis	May 07, 2022	A111359
F1820009	Certificate of Analysis	Apr 26, 2022	A111359

Chemical and Physical Properties

Solubility	Insoluble in water, soluble in ethanol and ether.
Refractive Index	1.41
Flash Point(°C)	57 °C
Boil Point(°C)	184-188°C
Molecular Weight	158.240 g/mol
XLogP3	2.700
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	158.131 Da
Monoisotopic Mass	158.131 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	99.700
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. Nan He, Chunxiao Zhang, Kaiyang Hou, Hongxiao Yu, Donghai Zhang, Mengying Chen, Kaiqiang Zhang, Xu Wang. (2023) A comprehensive study on flavor/cyclodextrin inclusion complexes. COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, 679 (132613).
2. Dongpeng Yang, Siyun Ye, Jianping Ge. (2013) Solvent Wrapped Metastable Colloidal Crystals: Highly Mutable Colloidal Assemblies Sensitive to Weak External Disturbance. Journal of the American Chemical Society, 135 (49): (18370–18376).

Solution Calculators

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SKU	Size	Availability	Price
A111359-25ml	25ml	4	$19.90
A111359-100ml	100ml	4	$68.90
A111359-500ml	500ml	1	$128.90

Amyl butyrate - 99%, high purity , CAS No.540-18-1