UCSF

ZINC00160673

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
November 15th, 2005 9 Yes

Popular Name: 3-Cyclohexene-1-carboxylic acid 3-Cyclohexene-1-carboxylic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 1338-24-5 , 4771-80-6 , 5709-98-8 , [4771-80-6]

Download: MOL2 SDF SMILES Flexibase

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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) 1.36 4.37 -46.91 0 2 -1 40 125.147 1 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 120-122?/10mm Alfa-Aesar
Boiling_Point 120-122°/10mm Alfa-Aesar
BP 130-133°/4mm Oakwood Chemical
Melting_Point 16-18? Alfa-Aesar
Melting_Point 16-18° Alfa-Aesar
Mp [°C] 17 Acros Organics
MP 17° Matrix Scientific
BP 234° Matrix Scientific
BP [°C] 238 Acros Organics
Purity 97% Matrix Scientific
Purity 98% Fluorochem
Hazard C: Corrosive Acros Organics
H phrase H312: Harmful in contact with skin Acros Organics
H phrase H312: Harmful in contact with skin; H314: Causes severe skin burns and eye damage; H318: Causes serious eye damage Acros Organics
Warnings IRRITANT Matrix Scientific
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; P301 + P330 + P331: IF SWALLOWED: rinse mouth. Do NOT induce vomiting; P280: Wear eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water Acros Organics
R phrase R21: Harmful in contact with skin. Acros Organics
R phrase R21: Harmful in contact with skin.; R34: Causes burns. 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.; S45: In case of accident or if you feel unwell, seek medical advice immediat Acros Organics

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