UCSF

ZINC01666984

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Substance Information

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

Popular Name: 1-Heptanol 1-Heptanol

Find On: PubMed — Wikipedia — Google

CAS Number: 111-70-6

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) 2.63 2.69 -2.38 1 1 0 20 116.204 5 ↓

Vendor Notes

Note Type Comments Provided By
Melting_Point 34? Alfa-Aesar
Melting_Point 34° Alfa-Aesar
Mp [°C] 35 Acros Organics
Boiling_Point 175-176? Alfa-Aesar
Boiling_Point 175-176° Alfa-Aesar
BP [°C] 176 Acros Organics
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H319: Causes serious eye irritation; H332: Harmful if inhaled Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P302 + P352: IF ON SKIN: Wash with plenty of soap and water; P304 + P340: IF INHALED: Remove victim to fresh air and keep at rest in a position comfortable for breathing; P28 Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed. Acros Organics
R phrase R20/21/22: Harmful by inhalation, in contact with skin and if swallowed.; R36: Irritating to eyes. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Acros Organics
S phrase S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39: Wear suitable protective clothing, gloves and eye/face protection. Acros Organics
PUBCHEM_PATENT_ID US5290806 IBM Patent Data
Hazard XN: Harmful Acros Organics

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Analogs ( Draw Identity 99% 90% 80% 70% )