2-Ethylhexyl salicylate - 10mM in DMSO , CAS No.118-60-5

CAS: 118-60-5 Cat. No.: E420820 Fórmula: C₁₅H₂₂O₃ Peso molecular: 250.33 Beilstein Registry Number: 2730664 Número CE: 204-263-4

GRAU & PUREZA 10mM in DMSO

Synonyms

ETHYL5-(4-BROMOPHENYL)ISOXAZOLE-3-CARBOXYLATE | OCTISALATE [MART.] | 2-hydroxy benzoic acid 2-ethylhexyl ester | CHEBI:88639 | Tox21_111573 | Dermoblock OS | Benzoic acid, 2-hydroxy-, 2-ethylhexyl ester | NCGC00159324-04 | OCTISALATE [INN] | NSC46151 | NS

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Especificações

Sinónimos

ETHYL5-(4-BROMOPHENYL)ISOXAZOLE-3-CARBOXYLATE | OCTISALATE [MART.] | 2-hydroxy benzoic acid 2-ethylhexyl ester | CHEBI:88639 | Tox21_111573 | Dermoblock OS | Benzoic acid, 2-hydroxy-, 2-ethylhexyl ester | NCGC00159324-04 | OCTISALATE [INN] | NSC46151 | NS

Especificações e pureza

10mM in DMSO

Condições de armazenamento de armazenamento

Store at -80°C

Enviado em

Dry ice packs + Cold packs

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Nomes e identificadores

Pubchem Sid

528772810

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528772810

Sorrisos canónicos

CCCCC(CC)COC(=O)C1=CC=CC=C1O

IUPAC Name

2-ethylhexyl 2-hydroxybenzoate

InChIKey

FMRHJJZUHUTGKE-UHFFFAOYSA-N

INCHI

1S/C15H22O3/c1-3-5-8-12(4-2)11-18-15(17)13-9-6-7-10-14(13)16/h6-7,9-10,12,16H,3-5,8,11H2,1-2H3

SMILES isoméricas

CCCCC(CC)COC(=O)C1=CC=CC=C1O

RTECS

VO3150000

Peso molecular

250.33

Beilstein

2730664

Reaxy-Rn

2730664

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2730664&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzoic acid esters
          • Level6 o-Hydroxybenzoic acid esters

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzoic acid esters
• Direct Parent: o-Hydroxybenzoic acid esters
• Alternative Parents: Salicylic acid and derivatives Benzoyl derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Carboxylic acid esters Monocarboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: O-hydroxybenzoic acid ester - Salicylic acid or derivatives - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Vinylogous acid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as o-hydroxybenzoic acid esters. These are benzoic acid esters where the benzene ring is ortho-substituted with a hydroxy group.
• External Descriptors: Not available

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

Alvos associados (humanos)

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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

PMP22 Tbio Peripheral myelin protein 22 (699 Activities)

Discover Target: PMP22

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

Alvos associados (não humanos)

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: Light Sensitive
• Índice de refração: 1.502
• Ponto de inflamação (°F): ＞110℃
• Ponto de inflamação (°C): ＞110℃
• Ponto de ebulição (°C): 189-190°C
• Peso molecular: 250.330 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 250.157 Da
• Monoisotopic Mass: 250.157 Da
• Topological Polar Surface Area: 46.500 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 240.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1