UCSF

ZINC01529472

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Substance Information

In ZINC since Heavy atoms Benign functionality
October 6th, 2004 11 No

Popular Name: (S)-4-(prop-1-En-2-yl)cyclohex-1-enecarbaldehyde (S)-4-(prop-1-En-2-yl)cyclohex-1…

Find On: PubMed — Wikipedia — Google

CAS Numbers: 18031-40-8 , 2111-75-3

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) 2.83 2.57 -6.06 0 1 0 17 150.221 2 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 104 - 105 (p=10 torr) Acros Organics
Purity 95% Fluorochem
BP 98 / 7 TCI
Patent Database Links EP1543829; US2008233186; WO2005034857 ChEBI
UniProt Database Links GEOA_CASDE; LIHY_GEOSE ChEBI
H phrase H315: Causes skin irritation; H317: May cause an allergic skin reaction; H319: Causes serious eye irritation Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P302 + P352: IF ON SKIN: Acros Organics
R phrase R36/38: Irritating to eyes and skin.; R43: May cause sensitisation by skin contact. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics

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