2,4-Dimethyl-1,3-dioxane

2,4-Dimethyl-1,3-dioxane
Compound Structure:
Synonyms: 2,4-Dimethyl-1,3-dioxane;766-20-1;2,4-Dimethyl-m-dioxane;1,3-DIOXANE, 2,4-DIMETHYL-;m-Dioxane, 2,4-dimethyl-;cis-2,4-Dimethyl-1,3-dioxane;EINECS 212-162-1;NSC 60701;BRN 0102845
Compound ID: NMPC-177
PubChem ID:

13009
Molecular Formula: C6H12O2
Canonical SMILES: CC1CCOC(O1)C
InChIKey: VREPYGYMOSZTKJ-UHFFFAOYSA-N
About the compound:

GHS Hazard Statements

• H302 (95%): Harmful if swallowed [Warning Acute toxicity, oral]

• H319 (97.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Properties:

Chemical and Physical Properties

Property Name

Property Value

Molecular Weight

116.16 g/mol

XLogP3-AA

1

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

2

Rotatable Bond Count

0

Exact Mass

116.083729621 g/mol

Monoisotopic Mass

116.083729621 g/mol

Topological Polar Surface Area

18.5Ų

Heavy Atom Count

8

Formal Charge

0

Complexity

72.9

Isotope Atom Count

0

Defined Atom Stereocenter Count

0

Undefined Atom Stereocenter Count

2

Defined Bond Stereocenter Count

0

Undefined Bond Stereocenter Count

0

Covalently-Bonded Unit Count

1

Compound Is Canonicalized

Yes

Source: PubChem
Source Species: Pausinystalia yohimbe
Citrullus vulgaris
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