(1S-(1alpha,3alpha,4beta,6alpha))-3,7,7-Trimethylbicyclo(4.1.0)heptane-3,4-diol

HCID 112112

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Basic information

CAS: 10395-46-7
Standard SMILES: CC1(C)[C@@H]2C[C@H](O)[C@@](C)(O)C[C@@H]21
InChIKey: AHVKNBRJVKCGKJ-VEVYYDQMSA-N
Molecular formula: C10H18O2
Average molar mass: 170.25 g/mol
Monoisotopic mass: 170.13067981

Names & identifiers

Preferred name: (1S-(1alpha,3alpha,4beta,6alpha))-3,7,7-Trimethylbicyclo(4.1.0)heptane-3,4-diol
IUPAC: (1S,3S,4S,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol
English name: [1S-(1alpha,3alpha,4beta,6alpha)]-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol
Molecular formula: C10H18O2
Molecular weight: 170.25

Names & synonyms

10395-46-7(1S,3S,4S,6R)-3,7,7-TRIMETHYLBICYCLO[4.1.0]HEPTANE-3,4-DIOL(1S-(1alpha,3alpha,4beta,6alpha))-3,7,7-Trimethylbicyclo(4.1.0)heptane-3,4-diol[1S-(1alpha,3alpha,4beta,6alpha)]-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diolEINECS 233-856-0SCHEMBL6538418DTXSID80146157NS00023269(1α,6α)-3,7,7-Trimethylbicyclo[4.1.0]heptane-3α,4β-diol(1S,6R)-3,7,7-Trimethylbicyclo[4.1.0]heptane-3α,4β-diol

Database identifiers

CAS: 10395-46-7
PubChem CID: 112112
DTXSID: DTXSID80146157
EC Number: 233-856-0
Nikkaji: J236.807B

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 40.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 212

Physicochemical properties

Melting point: 89 °C · 89 °C
Boiling point: 140 °C · 140 °C(Press: 11 Torr)
Density: 1.091 · 1.091±0.06 g/cm3(Predicted)
pka: 14.83 · 14.83±0.60(Predicted)

Chemistry & industry

Upstream & downstream products

Upstream raw materials

[1R-(1alpha,3beta,5beta,7alpha)]-3,8,8-trimethyl-4-oxatricyclo[5.1.0.03,5]octane

Suppliers1 total

陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]

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