UCSF

ZINC00967582

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Substance Information

In ZINC since Heavy atoms Benign functionality
August 6th, 2004 10 Yes

Popular Name: beta-Pinene beta-Pinene

Find On: PubMed — Wikipedia — Google

CAS Numbers: 127-91-3 , 18172-67-3 , 19902-08-0 , [127-91-3]

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) 3.33 2.23 -0.43 0 0 0 0 136.238 0 ↓

Vendor Notes

Note Type Comments Provided By
Mp [°C] 61 Acros Organics
BP 165 TCI
BP [°C] 165 - 167 Acros Organics
UniProt Database Links AMO_ARTAN; CARS_ARTAN; GTPS_CITLI; MIBS_STRCO; MYRS2_ARATH; PT10_PINTA; TPSD2_PICSI; TPSD3_ABIGR ChEBI
Patent Database Links EP1489109; EP1566176; US2007184133; US2007292540; WO2007109804 ChEBI
H phrase H304: May be fatal if swallowed and enters airways Acros Organics
H phrase H304: May be fatal if swallowed and enters airways; H315: Causes skin irritation; H317: May cause an allergic skin reaction; H226: Flammable liquid and vapor Acros Organics
P phrase P280: Wear eye protection/face protection Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P210: Keep away from heat/sparks/open flames/hot surfaces. - No smoking; P261: Avoid breathing dust/fume/gas/mist/vapors/spray; P302 + P352: IF ON SKIN: Wash with plenty of s Acros Organics
R phrase R10: Flammable. Acros Organics
R phrase R10: Flammable.; R38: Irritating to skin.; R43: May cause sensitisation by skin contact.; R65: Harmful: may cause lung damage if swallowed. Acros Organics
S phrase S16: Keep away from sources of ignition - No smoking. Acros Organics
PUBCHEM_PATENT_ID US4999361 IBM Patent Data
Hazard XN: Harmful Acros Organics

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

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