α-Terpineol - ≥95%(GC), mixture of isomers , CAS No.98-55-5

CAS: 98-55-5 Cat. No.: A151628 Fórmula: C₁₀H₁₈O Peso molecular: 154.25 Beilstein Registry Number: 6(4)251 Número CE: 202-680-6

GRADE & PURITY ≥95%(GC), mixture of isomers

Synonyms

CHEBI:22469 | 1-Menthene-8-ol | CAS-8000-41-7 | D70165 | ALPHA-TERPINEOL [FCC] | DSSTox_GSID_40775 | ALPHA-TERPINEOL [HSDB] | 3-Cyclohexene-1-methanol, .alpha.,.alpha.4-trimethyl- | PC 593 | TERPIN MONOHYDRATE IMPURITY A [EP IMPURITY] | UNII-21334LVV8W |

Storage

Room temperature,Argon charged

Shipped In

Normal

Visão geral

α-Terpineol is a monoterpene alcohol. It is one of the components responsible for the antifungal activity in Melaleuca alternifolia (tea tree) essential oil.[1] The reaction rate constant of α-terpineol with the OH radical and ozone was found to be (1.9±0.5)×10-10cm3 molecule-1s-1 and (3.0±0.2)×10-16cm3 molecule-1s-1, respectively.

Application：

α-Terpineol has been used as a reference standard for the identification of α-terpineol in tequila by solid phase microextraction (SPME) and capillary gas chromatography−mass spectrometry (GC-MS), and in virgin olive oil samples by headspace SPME followed by GC-MS equipped with flame ionization detector (FID).

It may be used as a reference standard for the analysis of α-terpineol as trace volatile compound in wine by solid-phase extraction (SPE) followed by GC-MS and in essential oils and related compounds from aromatic plants by SPME and GC-MS.

α-Terpineol may be used in the synthesis of α-terpinyl esters of acetic acid and acetic anhydride via lipase-mediated esterification.

Specifications

Sinónimos

CHEBI:22469 | 1-Menthene-8-ol | CAS-8000-41-7 | D70165 | ALPHA-TERPINEOL [FCC] | DSSTox_GSID_40775 | ALPHA-TERPINEOL [HSDB] | 3-Cyclohexene-1-methanol, .alpha.,.alpha.4-trimethyl- | PC 593 | TERPIN MONOHYDRATE IMPURITY A [EP IMPURITY] | UNII-21334LVV8W |

Especificações e pureza

≥95%(GC), mixture of isomers

Condições de armazenamento de armazenamento

Room temperature,Argon charged

Enviado em

Normal

Tipo de ação

INHIBITOR

Pureza

≥95%(GC)

Nomes e identificadores

Pubchem Sid

508811299

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/508811299

Sorrisos canónicos

CC1=CCC(CC1)C(C)(C)O

IUPAC Name

2-(4-methylcyclohex-3-en-1-yl)propan-2-ol

InChIKey

WUOACPNHFRMFPN-UHFFFAOYSA-N

INCHI

1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3

SMILES isoméricas

CC1=CCC(CC1)C(C)(C)O

RTECS

WZ6700000

Peso molecular

154.25

Beilstein

6(4)251

Reaxy-Rn

1906604

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906604&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Classe Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Classe: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Menthane monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Tertiary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: P-menthane monoterpenoid - Monocyclic monoterpenoid - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
• External Descriptors: a monoterpenol

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)

DGAT1 Tclin Diacylglycerol O-acyltransferase 1 (1719 Activities)

Discover Target: DGAT1

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

LMNA Tbio Prelamin-A/C (36751 Activities)

Discover Target: LMNA

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ADRB1 Tclin Adrenergic receptor beta (1214 Activities)

Discover Target: ADRB1

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Alvos associados (não humanos)

Escherichia coli (133304 Activities)

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Gardnerella vaginalis (35 Activities)

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Candida albicans (78123 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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Gabrg2 GABA-A receptor; alpha-1/beta-2/gamma-2 (554 Activities)

Discover Target: Gabrg2

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Smooth muscle of trachea (74 Activities)

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Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Miscible with water, benzene, propylene glycol, acetone, alcohol and ether.
• Sensibilidade: Moisture sensitive
• Índice de refração: 1.483
• Ponto de inflamação (°F): 194°F
• Ponto de inflamação (°C): 90℃
• Ponto de ebulição (°C): 210-219℃
• Ponto de fusão (°C): 31-32℃
• Peso molecular: 154.250 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 154.136 Da
• Monoisotopic Mass: 154.136 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 168.000
• 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