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p-menthane-1,8-diol

CAS：80-53-5
MW:172.2646
MF：C10H20O2

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Names and ldentifier
Properties
Use and Manufacturing
Msds
NMR Spectrum
Other Information
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: p-menthane-1,8-diol

1.2 Synonyms: 1,8-p-Menthanediol; 1,8-Terpin; 4-(1-Hydroxy-1-methylethyl)-1-methylcyclohexanol; 4-(2-hydroxypropan-2-yl)-1-methyl-cyclohexan-1-ol; 4-(2-hydroxypropan-2-yl)-1-methylcyclohexanol; 4-(2-Hydroxypropan-2-yl)-1-methylcyclohexanol hydrate; 4-Hydroxy-α,α,4-trimethylcyclohexanemethanol; cis-Terpin,Monohydrat; Cyclohexanemethanol, 4-hydroxy-.alpha.,.alpha.,4-trimethyl-; PARA-MENTHANE-1,8-DIOL; p-Menthane-1,8-diol monohydrate; P-MENTHANE-1,8-DIOL=TERPINHYDRATE; Terpin cis-form hydrate; TERPIN HYDRATE; Terpin monohydrate; Terpin-4-ol; terpine hydrate; Terpinol; trans-4-(1-Hydroxy-1-methylethyl)-1-methylcyclohexan-1-ol; trans-4-(1-hydroxy-isopropyl)-1-methylcyclohexan-1-ol monohydrate; trans-p-Menthan-1,8-diol-hydrat,Monohydrat; trans-p-menthane-1,8-diol hydrate,monohydrate;

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1.3 CAS No.: 80-53-5

1.4 CID: 6651

1.5 EINECS: 201-288-2

1.6 Molecular Formula: C10H20O2

1.7 Inchi: InChI=1S/C10H20O2/c1-9(2,11)8-4-6-10(3,12)7-5-8/h8,11-12H,4-7H2,1-3H3

1.8 InChkey: RBNWAMSGVWEHFP-UHFFFAOYSA-N

1.9 Canonical Smiles: CC1(CCC(CC1)C(C)(C)O)O

1.10 Isomers Smiles: CC1(CCC(CC1)C(C)(C)O)O

2. Properties

2.1 Solubility: 0.02 M

2.2 pKa: 15.18±0.29(Predicted)

2.3 Water Solubility: 0.02 M|1 mg/mL at 20 °C

3. Use and Manufacturing

3.1 Description

Solid

Terpin is a p-menthane monoterpenoid.

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)	No symbol.
Signal word	No signal word.
Hazard statement(s)	none
Precautionary statement(s)
Prevention	none
Response	none
Storage	none
Disposal	none

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

Mass spectrum (electron ionization)

6. Synthesis Route

80-53-5Total: 19 Synthesis Route

78-70-6 236 Suppliers

80-53-5 5 Suppliers

98-55-5 130 Suppliers

80-53-5 5 Suppliers

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7. Precursor and Product

precursor:

106-24-1

138-86-3

106-25-2

98-55-5

89-79-2

917-64-6

78-70-6

80-56-8

586-81-2

product:

138-86-3

99-82-1

100-21-0

98-55-5

79-91-4

586-62-9

99-94-5

99-87-6

8. Computed Properties

Molecular Weight：172.2646g/mol
Molecular Formula：C₁₀H₂₀O₂
Compound Is Canonicalized：True
Exact Mass：1.2
XLogP3-AA：172.146329876
Monoisotopic Mass：172.146329876
Complexity：155
Rotatable Bond Count：1
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：40.5
Heavy Atom Count：：12
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAACAAADUSAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAGA4PQOgAAAAAAAAADAAAAAAAAAAAAAAAAAAA==

9.Other Information

Mesh: Agents that increase mucous excretion. Mucolytic agents, that is drugs that liquefy mucous secretions, are also included here. (See all compounds classified as Expectorants.)