UCSF

ZINC01529208

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Substance Information

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

Popular Name: CITRAL CITRAL

Find On: PubMed — Wikipedia — Google

CAS Numbers: 147060-73-9 , 5392-40-5 , [5392-40-5]

Other Names:

"Citral, 95%"

(2E)-3,7-Dimethyl-2,6-octadienal; 2, 6-Octadienal, 3,7-dimethyl-; 2,6-Octadienal, 3,7-dimethyl-; 3,7-Dimethyl-1,2, 6-octadienal; 3,7-Dimethyl-1,2,6-octadienal; 3,7-Dimethyl-2,6-octadienal; cis-Citral; cis,trans-Citral; Citral (cis and trans); Citral acis-

(2E)-3,7-Dimethyl-2,6-octadienal;(2E)-3,7-Dimethylocta-2,6-dienal;(E)-3,7-Dimethyl-2,6-octadienal;(E)-3,7-Dimethylocta-2,6-dienal;(E)-Citral;(E)-Geranial;(E)-Neral;3,7-Dimethyl-(2E)-2,6-Octadienal;3,7-Dimethyl-(E)-2,6-Octadienal;3,7-Dimethyl-trans-2,6-oct

(2E)-3,7-dimethylocta-2,6-dienal

(E)-3,7-Dimethyl-2,6-octadienal; (E)-3,7-Dimethylocta-2,6-dienal; (E)-Citral; (E)-Geranial; (E)-Neral; 2,6-Octadienal, 3,7-dimethyl-, (2E)-; 2,6-Octadienal, 3,7-dimethyl-, (E)-; AI3-28519; BRN 1721873; C10H16O; Citral A; Citral alpha; EINECS 205-476-5; FE

2,6-Dimethyloctadien-2,6-al-8; 2,6-Octadienal, 3,7-dimethyl-; 3,7-Dimethyl-1,2,6-octadienal; 3,7-Dimethyl-2,6-octadienal; 3,7-dimethyl-trans-2,6-octadienal; AI3-01011; BRN 1721871; C10H16O; CCRIS 1043; CITRAL NATURAL; CITRAL SINTETICO; Caswell No. 221B; C

3,7-Dimethyl-2,6-octadienal

3,7-dimethyl-2,6-octadienal; cis,trans-Citral

3,7-Dimethylocta-2,6-dienal

5392-40-5; citral; geranal; geranial; geranialdehyde; trans-citral

740

C01499; Geranial; trans-Citral

CHEBI:14296; CHEBI:5327; CHEBI:24218

cis-Citral

Citral (neral)

citral A; geranial

citral B;FEMA 2303;Lemonal;Neral

Citral, 95%, mixture of cis and trans

Citral, 96%+

Citral, cis + trans

Citral, cis + trans, 95%

Geranial

MFCD00006997

Download: MOL2 SDF SMILES Flexibase

Annotations

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) 3.65 6.72 -6.07 0 1 0 17 152.237 4 ↓

Vendor Notes

Note Type Comments Provided By
Molecular_Solubility 2.763 Bitter DB
Boiling_Point 228-229? Alfa-Aesar
Boiling_Point 228-229° Alfa-Aesar
BP [°C] 229 Acros Organics
Purity 95% Fluorochem
Melting_Point <-10? Alfa-Aesar
Melting_Point <-10° Alfa-Aesar
UniProt Database Links AL1A2_CHICK; AL1A2_HUMAN; AL1A2_MOUSE; AL1A2_RAT; AL1A2_TAEGU; ALDO1_ARATH; DBR_TOBAC; GEDH1_OCIBA; RDH16_HUMAN ChEBI
Patent Database Links EP1067116; EP1067174; EP1179531; EP1543829; EP1552814; EP1666021; EP1705171; EP1767185; EP1884251; EP1990639; GB2153679; US2001014661; US2005042242; US2007184000; US2007190177; US2007224128; US2007224261; US2007231278; US2007231279; US2007258894; US200727 ChEBI
UniProt Database Links GEDH1_OCIBA; GEOA_CASDE; GEOB_CASDE ChEBI
H phrase H315: Causes skin irritation Acros Organics
H phrase H315: Causes skin irritation; H317: May cause an allergic skin reaction Acros Organics
Target Myc proto-oncogene protein(P01106)&Caspase-3(P42574)&Prostaglandin G/H synthase 2(P35354)&Superoxide dismutase [Cu-Zn](P00441) Herbal Ingredients Targets
P phrase P280: Wear eye protection/face protection Acros Organics
P phrase P280: Wear eye protection/face protection; P302+ P352: IF ON SKIN: Wash with plenty of soap and water Acros Organics
R phrase R38: Irritating to skin. Acros Organics
R phrase R38: Irritating to skin.; R43: May cause sensitisation by skin contact. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes.; S37: Wear suitable gloves. Acros Organics
Hazard XI: Irritant Acros Organics

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