UCSF

ZINC01602516

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 7th, 2004 8 No

Popular Name: 3,4-Hexanedione 3,4-Hexanedione

Find On: PubMed — Wikipedia — Google

CAS Number: 4437-51-8

Download: MOL2 SDF SMILES Flexibase

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) 0.41 3.55 -3.24 0 2 0 34 114.144 3 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 10 Acros Organics
Melting_Point 10? Alfa-Aesar
Melting_Point 10° Alfa-Aesar
Boiling_Point 129-131? Alfa-Aesar
Boiling_Point 129-131° Alfa-Aesar
BP [°C] 130 Acros Organics
PUBCHEM_PATENT_ID EP0296402A1; EP0315867A2; US4660927; US4985155; US5643495; US6156437 IBM Patent Data
H phrase H319: Causes serious eye irritation Acros Organics
H phrase H319: Causes serious eye irritation; H332: Harmful if inhaled; H302: Harmful if swallowed; H315: Causes skin irritation; H226: Flammable liquid and vapor Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell Acros Organics
P phrase P301+ P312: IF SWALLOWED: Call a POISON CENTER or doctor/physician if you feel unwell; P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing; P302+ P352: IF ON SKIN: Wash with plenty of soap and water Acros Organics
R phrase R10: Flammable. Acros Organics
R phrase R10: Flammable.; R20: Harmful by inhalation.; R36/38: Irritating to eyes and skin. 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.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
PUBCHEM_PATENT_ID US6162505; WO1996035239A1; WO1998017756A1; WO1998017757A2; WO2000023608A1 IBM Patent Data
Hazard XN: Harmful Acros Organics

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