UCSF

ZINC00967579

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 10 Yes

Popular Name: (1R,5R)-2,6,6-Trimethylbicyclo[3.1.1]hept-2-ene (1R,5R)-2,6,6-Trimethylbicyclo[3…

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CAS Numbers: 7785-26-4 , 7785-70-8 , 80-56-8 , 80-56-8; 2437-95-8 , [2437-95-8] , [7785-70-8]

Download: MOL2 SDF SMILES Flexibase

Annotations

Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.54 6.7 -0.55 0 0 0 0 136.238 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 55 Acros Organics
Mp [°C] 62 Acros Organics
Melting_Point 62? Alfa-Aesar
Melting_Point 62° Alfa-Aesar
Mp [°C] 64 Acros Organics
Melting_Point 64? Alfa-Aesar
Melting_Point 64° Alfa-Aesar
BP [°C] 154 - 157 Acros Organics
Boiling_Point 154-156? Alfa-Aesar
Boiling_Point 154-156° Alfa-Aesar
BP [°C] 155 Acros Organics
BP [°C] 155 - 156 Acros Organics
BP 156 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
UniProt Database Links AMO_ARTAN; CP6B7_HELAM; GTPS_CITLI; GTPS_ORIVU; MIBS_STRCO; PT10_PINTA ChEBI
H phrase H304: May be fatal if swallowed and enters airways Acros Organics
H phrase H304: May be fatal if swallowed and enters airways; H317: May cause an allergic skin reaction; H332: Harmful if inhaled; H411: Toxic to aquatic life with long lasting effects; H315: Causes skin irritation; H319: Causes serious eye irritation; H226: Flamma Acros Organics
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H315: Causes skin irritation; H302: Harmful if swallowed; H411: Toxic to aquatic life with long lasting effects; H304: May be fatal if swallowed and enters airways; H332: Harmful if inhaled; H317: May cause an allergic Acros Organics
H phrase H319: Causes serious eye irritation; H332: Harmful if inhaled; H302: Harmful if swallowed; H304: May be fatal if swallowed and enters airways; H315: Causes skin irritation; H411: Toxic to aquatic life with long lasting effects; H317: May cause an allergic Acros Organics
P phrase P280: Wear eye protection/face protection Acros Organics
P phrase P280: Wear eye protection/face protection; P301+ P310: IF SWALLOWED: Immediately call a POISON CENTRE or doctor/physician; P331: Do NOT induce vomiting; P273: Avoid release to the environment; P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physi Acros Organics
P phrase P280: Wear eye protection/face protection; P301+ P310: IF SWALLOWED: Immediately call a POISON CENTRE or doctor/physician; P331: Do NOT induce vomiting; P273: Avoid release to the environment; P304 + P340: IF INHALED: Remove victim to fresh air and keep a Acros Organics
UniProt Database Links PT1_PINTA; PT30_PINTA; TPS2_CANSA ChEBI
R phrase R10: Flammable. Acros Organics
R phrase R10: Flammable.; R20: Harmful by inhalation.; R36/38: Irritating to eyes and skin.; R43: May cause sensitisation by skin contact.; R51/53: Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.; R65: Harmful: may cause Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking.; S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S29: Do not empty into drains.; S37/39: Wear suitable gloves and eye/face protection.; S61: Avoid re Acros Organics
Patent Database Links US2007184133; US2007292540; WO2007109804 ChEBI
Hazard XN: Harmful Acros Organics
Hazard XN: Harmful; N: Dangerous for the environment Acros Organics

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