UCSF

ZINC00391832

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
July 24th, 2004 12 Yes

Popular Name: 1,1,1-Triethoxypropane 1,1,1-Triethoxypropane

Find On: PubMed — Wikipedia — Google

CAS Numbers: 115-80-0 , 867-13-0 , [115-80-0] , [867-13-0]

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) 2.30 0.94 -3.7 0 3 0 27 176.256 7 ↓

Vendor Notes

Note Type Comments Provided By
BP [°C] 155 - 160 Acros Organics
BP 158 TCI
Boiling_Point 158? Alfa-Aesar
Boiling_Point 158° Alfa-Aesar
Purity 95% Fluorochem
PUBCHEM_PATENT_ID EP0602933A2; EP0602933B1; US5416147; WO1987005311A1 IBM Patent Data
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H319: Causes serious eye irritation; H226: Flammable liquid and vapor Acros Organics
P phrase P302+ P352: IF ON SKIN: Wash with plenty of soap and water Acros Organics
P phrase P302+ P352: IF ON SKIN: Wash with plenty of soap and water; 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 Acros Organics
R phrase R36/38: Irritating to eyes and skin. 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.; S37/39: Wear suitable gloves and eye/face protection. Acros Organics
Hazard XI: Irritant Acros Organics

Activity (Go SEA)

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

No pre-computed analogs available. Try a structural similarity search.