trans-2-Pentenoic Acid - ≥95%(GC) , CAS No.13991-37-2

CAS: 13991-37-2 Cat. No.: T162309 Molecular Weight: 100.12 Beilstein Registry Number: 1720310 EC Number: 237-791-9 PubChem CID: 638122

GRADE & PURITY ≥95%(GC)

Synonyms

beta-Aethylacrylsaeure | beta-Aethyl-acrylsaeure | MFCD00002704 | alpha.beta-Pentensaeure | (E)-2-pentenic acid | Pent-2-enoic acid | Z2311573931 | C5:1, n-3 | BBL027397 | HY-W061674 | P17755 | (E)-Pent-2-en-1-oic acid | alpha-pentenoic acid | EINECS 237-

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Overview

Product Application：

2-Pentenoic acid has been used in preparation of new nonsteroidal human androgen receptor (hAR) agonists from an hAR antagonist pharmacophore, 2(1H)-piperidino[3,2-g]quinolinone.

Specifications

Synonyms

beta-Aethylacrylsaeure | beta-Aethyl-acrylsaeure | MFCD00002704 | alpha.beta-Pentensaeure | (E)-2-pentenic acid | Pent-2-enoic acid | Z2311573931 | C5:1, n-3 | BBL027397 | HY-W061674 | P17755 | (E)-Pent-2-en-1-oic acid | alpha-pentenoic acid | EINECS 237-

Specifications & Purity

≥95%(GC)

Storage

Protected from light, Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504759654
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759654
• Canonical Smiles: CCC=CC(=O)O
• IUPAC Name: (E)-pent-2-enoic acid
• InChIKey: YIYBQIKDCADOSF-ONEGZZNKSA-N
• INCHI: 1S/C5H8O2/c1-2-3-4-5(6)7/h3-4H,2H2,1H3,(H,6,7)/b4-3+
• Isomeric SMILES: CC/C=C/C(=O)O
• WGK Germany: 3
• PubChem CID: 638122
• UN Number: 3265
• Packing Group: III
• Molecular Weight: 100.12
• Beilstein: 1720310
• Reaxy-Rn: 1720312

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Straight chain fatty acids
• Alternative Parents: Unsaturated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Unsaturated fatty acid - Straight chain fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - 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 straight chain fatty acids. These are fatty acids with a straight aliphatic chain.
• External Descriptors: Unsaturated fatty acids

Data sources

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

Associated Targets(non-human)

Hcar2 Hydroxycarboxylic acid receptor 2 (55 Activities)

Discover Target: Hcar2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Sensitivity: air sensitive；light sensitive
• Refractive Index: 1.45
• Flash Point(°F): 215.6 °F
• Flash Point(°C): 102°C(lit.)
• Boil Point(°C): 97°C/12mmHg(lit.)
• Melt Point(°C): 9-11 °C
• Molecular Weight: 100.120 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 100.052 Da
• Monoisotopic Mass: 100.052 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 84.100
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Hong Xian, Huanjun Peng, Xiang Wang, Dengying Long, Ranxi Ni, Jun Chen, Shiyu Li, Zhongying Zhang, Jingdong Peng.  (2019)  Preparation and evaluation a mixed-mode stationary phase with imidazolium and carboxyl group for high performance liquid chromatography.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2019.104131]

2. Zhaozhao Gao, Xingjia Xiang, Meng Yan, Yongqi Liu, Yucheng Wu, Xin Song, Xiangui Lin, Frank E. Löffler, Jun Zeng.  (2025)  Cometabolic defluorination of two poly-fluoroalkyl substances by a new Sphingopyxis isolate.  WATER RESEARCH,      [PMID:41389424] [10.1016/j.watres.2025.125149]