Decalin

C₁₀H₁₈CAS 91-17-8138.25 g/mol

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Properties

Molecular formula: C₁₀H₁₈
Molar mass: 138.25 g/mol
Exact mass: 138.1409 Da
Density: 0.8965 g/mL (at 22 °C)
Melting point: −43 °C
Boiling point: 155.5 °C
Flash point: 57 °C (closed cup)
Water solubility: 889 µg/L
logP: 3.37Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 0

Hazards

Danger

H226 Flammable liquid and vapor87.3% of notifiers
H304 May be fatal if swallowed and enters airways78.4% of notifiers
H314 Causes severe skin burns and eye damage98.4% of notifiers
H318 Causes serious eye damage41% of notifiers
H331 Toxic if inhaled87.3% of notifiers
H332 Harmful if inhaled12.7% of notifiers
H400 Very toxic to aquatic life57.8% of notifiers
H410 Very toxic to aquatic life with long lasting effects57.8% of notifiers
H411 Toxic to aquatic life with long lasting effects35.2% of notifiers

Aggregated from 315 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P273, P280, P301+P316, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P331, P363, P370+P378, P391, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

91-17-8

SMILES

C1CCC2CCCCC2C1

InChIKey

NNBZCPXTIHJBJL-UHFFFAOYSA-N

InChI

InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2

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Type any one amount. The others follow from the molar mass and density.

Names and synonyms

9 names

Naphthalene, decahydro-
Decahydronaphthalene
Bicyclo[4.4.0]decane
Dec
Naphthan
Perhydronaphthalene
Dekalin
Decaline
NSC 406139

Safety data sheets

One stored sheet lists this compound in section 3, matched by the CAS number 91-17-8. Each row opens the sheet with its composition and PDF.

Decahydronaphthalene > 95 %Avocado Research Chemicals Ltd. · 2024-02-01

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Work with Decalin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

trans-Decalin493-02-7Defined stereoisomer cis-Decalin493-01-6Defined stereoisomer

Similar compounds

Bicyclohexyl92-51-389 % similar Rel-(3aR,7aS)-Octahydro-1H-isoindole1470-99-150 % similar cis-1,2-Cyclohexanedimethanol15753-50-150 % similar Octahydroisoindole21850-12-450 % similar Rel-(1R,2R)-1,2-Cyclohexanedimethanol25712-33-850 % similar Rel-(1R,2R)-1,2-Cyclohexanedimethanol65376-05-850 % similar Decahydroisoquinoline6329-61-947 % similar Isopropylcyclohexane696-29-747 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,9-Decadiene1647-16-1 2,7-Dimethyl-2,6-octadiene16736-42-8 5-Decyne1942-46-7 2-Decyne2384-70-5 3-Decyne2384-85-2 4-Decyne2384-86-3 3,7-Dimethyl-1,6-octadiene2436-90-0 Pinane473-55-2

Elsewhere

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