(1S-(1alpha,2beta,3alpha,5alpha))-(2,6,6-trimethylbicyclo(3.1.1)hept-3-yl)methylamine
Basic information
- CAS
57357-85-4- Standard SMILES
C[C@@H]1[C@@H](CN)C[C@H]2C[C@@H]1C2(C)C- InChIKey
MUOITVAMHSVXLO-IMSYWVGJSA-N- Molecular formula
- C11H21N
- Average molar mass
- 167.29 g/mol
- Monoisotopic mass
- 167.16739967
Names & identifiers
- Preferred name
- (1S-(1alpha,2beta,3alpha,5alpha))-(2,6,6-trimethylbicyclo(3.1.1)hept-3-yl)methylamine
- IUPAC
- [(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]methanamine
- English name
- [1S-(1alpha,2beta,3alpha,5alpha)]-[2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]methylamine
- Molecular formula
- C11H21N
- Molecular weight
- 167.29
Names & synonyms
57357-85-4EINECS 260-694-8(1S-(1alpha,2beta,3alpha,5alpha))-(2,6,6-Trimethylbicyclo(3.1.1)hept-3-yl)methylamineDTXSID501036322[1S-(1alpha,2beta,3alpha,5alpha)]-[2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]methylamine(1S,2S,3S,5R)-2,6,6-Trimethylbicyclo(3.1.1)heptane-3-methanamine(1S,2S,3S,5R)-2,6,6-Trimethylbicyclo[3.1.1]heptane-3-methanamineRefChem:394250DTXCID201520524260-694-8Bicyclo[3.1.1]heptane-3-methanamine, 2,6,6-trimethyl-, (1S,2S,3S,5R)-[1S-(1α,2β,3α,5α)]-[2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]methylamine
Database identifiers
- CAS
57357-85-4- PubChem CID
- 93644
- DTXSID
DTXSID501036322- EC Number
- 260-694-8
- Nikkaji
- J343.004I
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 185
Physicochemical properties
- Boiling point
- 198.3 · 198.3±8.0 °C(Predicted)
- Density
- 0.888 · 0.888±0.06 g/cm3(Predicted)
- vapor pressure
- 8.6 Pa · 8.6Pa at 20℃
- pka
- 10.27 · 10.27±0.29(Predicted)
- Viscosity
- 3.95 mm2/s · 3.95mm2/s
- Water Solubility
- 12 g/L · 12g/L at 20℃
- LogP
- 0.5 at · 0.5 at 25℃
- Symbol(GHS)
- 9 · GHS09,GHS05,GHS06
- Signal word
- Danger
- Hazard statements
- 411 · H411-H301-H314
- Precautionary statements
- 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501
- REACH Registrations
- Active
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H302 (99%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P273, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 105 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: [1S-(1α,2β,3α,5α)]-[2,6,6-trimethylbicyclo[3.1.1]hept-3-yl]methylamine (EC: 260-694-8)
Hazard Classes and CategoriesAcute Tox. 4 (99%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS09,GHS05,GHS06
- Hazard statements
- H411-H301-H314
- REACH Registrations
- Active
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501-P264-P270-P301+P310-P321-P330-P405-P501
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Related reactions
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Compound notes
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