Bicyclo(3.1.1)heptan-3-ol, 2,6,6-trimethyl-, (1alpha,2beta,3alpha,5alpha)-

HCID 99038

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Basic information

CAS: 25465-65-0
Standard SMILES: CC1C(O)CC2CC1C2(C)C
InChIKey: REPVLJRCJUVQFA-UHFFFAOYSA-N
Molecular formula: C10H18O
Average molar mass: 154.25 g/mol
Monoisotopic mass: 154.1357652

Overview

2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol has been reported in Zingiber officinale with data available.

Names & identifiers

Preferred name: Bicyclo(3.1.1)heptan-3-ol, 2,6,6-trimethyl-, (1alpha,2beta,3alpha,5alpha)-
IUPAC: 2,6,6-trimethylbicyclo[3.1.1]heptan-3-ol
English name: (-)-Isopinocampheol
Molecular formula: C10H18O
Molecular weight: 154.25

Names & synonyms

Bicyclo[3.1.1]heptan-3-ol, 2,6,6-trimethyl-, (1.alpha.,2.beta.,3.alpha.,5.alpha.)-RefChem:568205Bicyclo(3.1.1)heptan-3-ol, 2,6,6-trimethyl-, (1alpha,2beta,3alpha,5alpha)-2,6,6-Trimethylbicyclo[3.1.1]heptan-3-ol473-61-03-PinanolIsopinocampheol3-Pinanol, stereoisomer25465-65-04,6,6-trimethyl-3-bicyclo[3.1.1]heptanol27779-29-92,6,6-Trimethylbicyclo(3.1.1)heptan-3-ol

Show more names

(-)3-PINANOL(-)-pinan-3-ol(-)-Pinan-3-olEinecs 247-011-9gcsumofenantiomers(-)-IsopinocampheolISOPINOCAMPHEOL, (-)-(1R,2R,3R,5S)-3-PINANOL

(1R,2R,3R,5S)-(-)-Isopinocampheol2,6,6-trimethylnorpinan-3-olpinan-3-ol(1S,2S,3S,5R)-(+)-IsopinocampheolEINECS 207-468-7SCHEMBL220765orb1690504SCHEMBL4343377

Database identifiers

CAS: 25465-65-0、27779-29-9、473-61-0
PubChem CID: 99038
DTXSID: DTXSID801376765
EC Number: 207-468-7、247-011-9、248-657-4
Nikkaji: J196.195K

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 20.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 52 · 52-55 °C
alpha: -34 · -34 º (c=20, EtOH)
Boiling point: 219 °C · 219 °C(lit.)
Density: 0.8389 · 0.8389 (rough estimate)
refractive index: 1.471 · 1.4710 (estimate)
Flash point: 200 °F · 200 °F
pka: 15.35 · 15.35±0.60(Predicted)
form: solid
optical activity: 22 · [α]22/D 34°, c = 20 in ethanol
BRN: 2038100 · 2038100
InChI: 1S/C10H18O/c1-6-8-4-7(5-9(6)11)10(8,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7+,8-,9-/m1/s1
InChIKey: REPVLJRCJUVQFA-BZNPZCIMSA-N
SMILES: C[C@H]1[C@H](O)CC2CC1C2(C)C
LogP: 2.72 · 2.720 (est)
UNSPSC Code: 12352001 · 12352001
NACRES: 22 · NA.22
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 22 · 22-24/25
WGK Germany: 3 · 3
Storage Class: 11 · 11 - Combustible Solids