Benzaldehyde, 3,5-di-tert-butyl-4-hydroxy-, oxime

Modify Date: 2025-09-09 15:41:01

Benzaldehyde, 3,5-di-tert-butyl-4-hydroxy-, oxime Structure
Benzaldehyde, 3,5-di-tert-butyl-4-hydroxy-, oxime structure
Common Name Benzaldehyde, 3,5-di-tert-butyl-4-hydroxy-, oxime
CAS Number 787-13-3 Molecular Weight 249.34900
Density 1.108g/cm3 Boiling Point 361.4ºC at 760 mmHg
Molecular Formula C15H23NO2 Melting Point N/A
MSDS N/A Flash Point 172.4ºC

 Names

Name 2,6-ditert-butyl-4-[(hydroxyamino)methylidene]cyclohexa-2,5-dien-1-one
Synonym More Synonyms

 Chemical & Physical Properties

Density 1.108g/cm3
Boiling Point 361.4ºC at 760 mmHg
Molecular Formula C15H23NO2
Molecular Weight 249.34900
Flash Point 172.4ºC
Exact Mass 249.17300
PSA 52.82000
LogP 3.79530
Index of Refraction 1.578
InChIKey MHAZQZQNQAMVMT-CXUHLZMHSA-N
SMILES CC(C)(C)c1cc(C=NO)cc(C(C)(C)C)c1O

 Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
CU5610100
CHEMICAL NAME :
Benzaldehyde, 3,5-di-tert-butyl-4-hydroxy-, oxime
CAS REGISTRY NUMBER :
787-13-3
LAST UPDATED :
198204
DATA ITEMS CITED :
1
MOLECULAR FORMULA :
C15-H24-O
MOLECULAR WEIGHT :
220.39
WISWESSER LINE NOTATION :
1X1&1&R BQ E1UNQ CX1&1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
650 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Behavioral - changes in motor activity (specific assay)
REFERENCE :
JMPCAS Journal of Medicinal and Pharmaceutical Chemistry. (Washington, DC) V.1-5, 1959-62. For publisher information, see JMCMAR. Volume(issue)/page/year: 2,213,1960

 Synthetic Route

~97%

Benzaldehyde, 3,5-di-tert-butyl-4-hydroxy-, oxime Structure

Benzaldehyde, 3...

CAS#:787-13-3

Literature: Societe de Conseils de Recherches et d'Applications Scientifiques (S.C.R.A.S.) Patent: US6335445 B1, 2002 ; Location in patent: Page column 108 ;

 Bioassay

View more

Name: Primary cell-based high-throughput screening assay for identification of compounds th...
Source: Johns Hopkins Ion Channel Center
Target: regulator of G-protein signaling 4 isoform 2 [Homo sapiens]
External Id: JHICC_RGS_Act_HTS
Name: Luminescence-based cell-based primary high throughput screening assay to identify ago...
Source: The Scripps Research Institute Molecular Screening Center
Target: mu-type opioid receptor isoform MOR-1 [Homo sapiens]
External Id: OPRM1-OPRD1_AG_LUMI_1536_1X%ACT PRUN
Name: QFRET-based biochemical primary high throughput screening assay to identify exosite i...
Source: The Scripps Research Institute Molecular Screening Center
Target: disintegrin and metalloproteinase domain-containing protein 17 preproprotein [Homo sapiens]
External Id: ADAM17_INH_QFRET_1536_1X%INH PRUN
Name: Fluorescence-based cell-based primary high throughput screening assay to identify ago...
Source: The Scripps Research Institute Molecular Screening Center
Target: muscarinic acetylcholine receptor M1 [Homo sapiens]
External Id: CHRM1_AG_FLUO8_1536_1X%ACT PRUN
Name: uHTS identification of small molecule activators of the adaptive arm of the Unfolded ...
Source: Burnham Center for Chemical Genomics
Target: N/A
External Id: BCCG-A405-UPR-XBP1-PrimaryAgonist-Assay
Name: High throughput fluorescence intensity-based biochemical assay to screen for small mo...
Source: University of Pittsburgh Molecular Library Screening Center
Target: furin (paired basic amino acid cleaving enzyme), isoform CRA_a [Homo sapiens]
External Id: MH080376 Biochemical HTS for Inhibitors of the Proprotein Convertase Furin.
Name: Fluorescence polarization to screen for inhibitor that competite the binding of FadD2...
Source: Broad Institute
Target: FATTY-ACID-CoA LIGASE FADD28 (FATTY-ACID-CoA SYNTHETASE)
External Id: 2147-01_Inhibitor_SinglePoint_HTS_Activity
Name: Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfect...
Source: Broad Institute
Target: N/A
External Id: Bursicon-induced LGR2 mediated cAMP production in LGR-2/CRE6x-Luciferase co-transfected HEK293 cells Inhibition - 7011-01_Antagonist_SinglePoint_HTS_Activity
Name: Counterscreen for inhibitors of the Steroid Receptor Coactivator 1 (SRC1; NCOA1): Lum...
Source: The Scripps Research Institute Molecular Screening Center
Target: transactivating tegument protein VP16 [Human herpesvirus 1]
External Id: VP16_INH_LUMI_1536_3X%INH CSRUN for SRC1
Name: Fluorescence-based cell-based primary high throughput screening assay to identify pos...
Source: The Scripps Research Institute Molecular Screening Center
Target: muscarinic acetylcholine receptor M1 [Homo sapiens]
External Id: CHRM1_PAM_FLUO8_1536_1X%ACT PRUN
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 Synonyms

4-hydroxy-3,5-di-tert-butylbenzaldehyde oxime
Benzaldehyde,3,5-di-tert-butyl-4-hydroxy-,oxime
3,5-di-tert-butyl-4-hydroxybenzaldoxime
3,5-Di-t-butyl-4-hydroxybenzaldoxime
3,5-di-tert-butyl-4-hydroxy-benzaldehyde-oxime
3,5-Di-tert-butyl-4-hydroxy-benzaldehyd-oxim
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