Isoamyl acetate - analytical standard, ≥99.7%(GC) , CAS No.123-92-2

CAS: 123-92-2 Cat. No.: I112110 Molecular Weight: 130.19 Beilstein Registry Number: 1744750 EC Number: 204-662-3
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GRADE & PURITY Analytical standard ? Analytical standard — certified-purity material for quantitative calibration. Use to prepare calibration standards and validate analytical methods. ≥99.7%(GC)
Synonyms
ISOAMYL ACETATE|3-Methylbutyl acetate|Isopentyl acetate|123-92-2|Isopentyl ethanoate|Isoamyl ethanoate|3-Methylbutyl ethanoate|Iso-amyl acetate|3-Methyl-1-butyl acetate|Amylacetic ester|I-Amyl acetate|3-Methyl-1-butanol acetate|Isopentyl alcohol, acetate|
Storage
Room temperature
Shipped In
FedEx DG Service
 ·  off list, applied to all prices below.
Size
Status
Price
Qty
1ml
I112110-1ml
2

$35.90

$42.90
Save $7.00 (16.32%)
5ml
I112110-5ml
2

$118.90

$139.90
Save $21.00 (15.01%)
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Why this grade

analytical standard, ≥99.7%(GC) Analytical standard for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships FedEx DG Service Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 54 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms
ISOAMYL ACETATE | 3-Methylbutyl acetate | Isopentyl acetate | 123-92-2 | Isopentyl ethanoate | Isoamyl ethanoate | 3-Methylbutyl ethanoate | Iso-amyl acetate | 3-Methyl-1-butyl acetate | Amylacetic ester | I-Amyl acetate | 3-Methyl-1-butanol acetate | Isopentyl alcohol, acetate |
Specifications & Purity
analytical standard, ≥99.7%(GC)
Storage
Room temperature
Shipped In
FedEx DG Service
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
Analytical standard
Purity
≥99.7%(GC)
Names and Identifiers
Canonical SmilesCC(C)CCOC(=O)C
IUPAC Name3-methylbutyl acetate
InChIKeyMLFHJEHSLIIPHL-UHFFFAOYSA-N
INCHI1S/C7H14O2/c1-6(2)4-5-9-7(3)8/h6H,4-5H2,1-3H3
Isomeric SMILES CC(C)CCOC(=O)C
WGK Germany 1
RTECS NS9800000
UN Number 1104
Packing Group III
Molecular Weight 130.19
Beilstein 1744750
Reaxy-Rn 1744750
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1744750&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

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✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

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📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

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Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
SubclassCarboxylic acid derivatives
Intermediate Tree Nodes Not available
Direct ParentCarboxylic acid esters
Alternative Parents Monocarboxylic acids and derivatives  Organic oxides  Hydrocarbon derivatives  Carbonyl compounds  
Molecular FrameworkAliphatic acyclic compounds
Substituents Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
DescriptionThis compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).
External Descriptors acetate ester
3D Structure
Interactive Chemical Structure Model





Associated Targets(Human)
APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Associated Targets(non-human)
lef Anthrax lethal factor (7585 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mechanisms of Action
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.

5 results found

Lot NumberCertificate TypeDateItem
C2526030Certificate of AnalysisApr 07, 2025 I112110
D2314739Certificate of AnalysisJan 08, 2025 I112110
D2314808Certificate of AnalysisJan 08, 2025 I112110
D2101049Certificate of AnalysisJan 11, 2023 I112110
A2119082Certificate of AnalysisOct 21, 2022 I112110
Chemical and Physical Properties
Refractive Index1.4
Flash Point(°F)77 °F
Flash Point(°C)33℃
Boil Point(°C)142°C
Melt Point(°C)-78°C
Molecular Weight130.180 g/mol
XLogP32.000
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass130.099 Da
Monoisotopic Mass130.099 Da
Topological Polar Surface Area26.300 Ų
Heavy Atom Count9
Formal Charge0
Complexity86.900
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds0
Covalently-Bonded Unit Count1
Documents & Articles
Citations of This Product
References
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19. Lixuan Wang, Shiyan Dong, Yutong Liu, Yifan Ma, Jingjing Zhang, Zhaogang Yang, Wen Jiang, Yuan Yuan.  (2020)  Fabrication of Injectable, Porous Hyaluronic Acid Hydrogel Based on an In-Situ Bubble-Forming Hydrogel Entrapment Process.  Polymers,  12  (5): (1138).  [PMID:32429363] [10.3390/polym12051138]
20. Yishun Yao, Xunjiao Wei, Huiyun Pang, Ke Wang, Qiang Liu, Hongfei Fu, Xiangwei Chen, Yunyang Wang.  (2020)  Effects of radio-frequency energy on peroxidase inactivation and physiochemical properties of stem lettuce and the underlying cell-morphology mechanism.  FOOD CHEMISTRY,      [PMID:32283366] [10.1016/j.foodchem.2020.126753]
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50. Siyue Liu, Jinge Xie, Wenqi Luan, Chen Liu, Xiwen Chen, Defu Chen.  (2024)  Papiliotrema flavescens, a plant growth-promoting fungus, alters root system architecture and induces systemic resistance through its volatile organic compounds in Arabidopsis.  PLANT PHYSIOLOGY AND BIOCHEMISTRY,      [PMID:38430787] [10.1016/j.plaphy.2024.108474]
51. Caiyun Liu, Fujing Zheng, Huiying Li, Mario Prejanò, Guojie Jin, Yongsheng Tao, Yunkui Li.  (2025)  Thermodynamics and quantum mechanical insights into benzoic acid-acetate ester interactions for aroma modulation and controlled release in wine.  FOOD CHEMISTRY,      [PMID:40239575] [10.1016/j.foodchem.2025.144286]
52. Mobarak Syed Husne, Basit Abdul, Wu Lei, Khurshid Aroosa, Gui Shun-Hua, Hu Chao-Xing, Liu Tong-Xian.  (2025)  Identification of a potent attractant and oviposition stimulant blend for Bactrocera dorsalis for sustainable pest management.  Scientific Reports,  15  (1): (1-13).  [PMID:40254634] [10.1038/s41598-025-96277-z]
53. Shaobin Zhang, Yang Huang, Nana Gong, Guangyu Zhang, Jing Wang, Juan Li, Xiaohan Fan, Xi Zeng, Jing Zhang, Ziyi Yu.  (2026)  3D-printable reinforced photosynthetic living hydrogel patches for accelerated wound healing.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2026.172656]
54. Xiaolei Li, Wanxin Wang, Yujia Li, Fumin Ma, Cuicui Duan, Dan Li.  (2026)  Deciphering flavor profile and metabolic pathways in black chokeberry Co-fermented by Lactiplantibacillus plantarum and Hansenula sp. via integrated volatilomics and metabolomics.  FOOD RESEARCH INTERNATIONAL,      [PMID:41763756] [10.1016/j.foodres.2026.118371]
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