3,5-Di-tert-butyl-4-hydroxybenzaldehyde CAS#: 1620-98-0; ChemWhat Code: 60623

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

Product Name3,5-Di-tert-butyl-4-hydroxybenzaldehyde
IUPAC Name3,5-ditert-butyl-4-hydroxybenzaldehyde 
Molecular Structure35-Di-tert-butyl-4-hydroxybenzaldehyde-CAS-1620-98-0
CAS Registry Number 1620-98-0
EINECS Number216-592-0
MDL NumberMFCD00008826
Synonyms3,5-Di-tert-butyl-4-hydroxybenzaldehyde
1620-98-0
Benzaldehyde, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-
3,5-ditert-butyl-4-hydroxybenzaldehyde
3,5-Di-t-butyl-4-hydroxybenzaldehyde
Benzaldehyde, 3,5-di-tert-butyl-4-hydroxy-
MFCD00008826
EINECS 216-592-0
NSC 14450
UNII-95VTI93VUL
BRN 0982526
95VTI93VUL
DTXSID7057658
4-Formyl-2,6-di-tert-butylphenol
NSC-14450
3,5-bis(1,1-dimethylethyl)-4-hydroxybenzaldehyde
4-08-00-00601 (Beilstein Handbook Reference)
3,5-ditert-Butyl-4-hydroxy-benzaldehyde
3,5-Di-tert-butyl-4-hydroxy-benzaldehyde
3,5-bis(tert-butyl)-4-hydroxybenzaldehyde
2,6-Di-tert-Butyl-4-formylphenol
NSC14450
BHT-OCH
4-Hydroxy-3,5-di-tert-butylbenzaldehyde
3,5-di(Tert-butyl)-4-hydroxybenzaldehyde
SCHEMBL85764
CHEMBL225623
DTXCID8031447
SCHEMBL22930710
CHEBI:170060
MAADFVPSLRWBIA-UHFFFAOYSA-N
BCP04892
Tox21_113770
3,5-di-t-butyl4-hydroxybenzaldehyde
BBL010515
STK397393
AKOS000113376
CS-W012903
MS-3676
3,5,-di-t-butyl-4-hydroxybenzaldehyde
3,5-Di-t-butyl-4-hydroxy benzaldehyde
3,5-ditert.butyl-4-hydroxybenzaldehyde
3,5-di tert.butyl-4-hydroxybenzaldehyde
3,5-di-tert-butyl 4-hydroxybenzaldehyde
3,5-di-tert.butyl-4-hydroxybenzaldehyde
Benzaldehyde,5-di-tert-butyl-4-hydroxy-
NCGC00253643-01
NCGC00253643-02
AC-10539
LS-24985
3,5- di-tert-butyl-4-hydroxybenzaldehyde
3,5-di-tert-butyl-4-hydrox-ybenzaldehyde
3,5-di-tert.-butyl-4-hydroxybenzaldehyde
3,5-di-tert.butyl-4-hydroxy benzaldehyde
4-hydroxy-3,5-di-tert.-butylbenzaldehyde
CAS-1620-98-0
3,5-Di-(tert-butyl)-4-hydroxybenzaldehyde
Benzaldehyde, 4-hydroxy-3,5-di-tert-butyl
3,5-di-tertiary-butyl-4-hydroxybenzaldehyde
AM20050056
FT-0614732
EN300-17563
Benzoic aldehyde, 3,5-di-t-butyl-4-hydroxy-
AB01324450-02
3,5-di0T0butyl-4-hydroxybenzaldehyde*hemihydrate
A810339
AE-641/02487004
Benzaldehyde,5-bis(1,1-dimethylethyl)-4-hydroxy-
SR-01000944840
3,5-Ditert-butyl-4-hydroxybenzaldehyde, AldrichCPR
SR-01000944840-1
W-107967
Q27271830
Z56957492
F1673-1281
2,6-Ditert-butyl-4-(hydroxymethylene)-2,5-cyclohexadien-1-one #
2,3,5,6-Detetrahydrocyclohexanone, 2,6-di-t-butyl-4-hydroxyme
Molecular FormulaC15H22O2 
Molecular Weight234.33
InChI InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3  
InChI KeyDOZRDZLFLOODMB-UHFFFAOYSA-N  
Isomeric SMILESCC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C=O  
Patent Information
Patent IDTitlePublication Date
JP2018/168093BIOFILM FORMATION INHIBITOR2018
WO2016/63297ALKYLIDENE PHOSPHONATE ESTERS AS P-GLYCOPROTEIN INDUCERS2016
US2013/267568(1,2,3-Triazolyl)sulfonyl Derivatives2013
US2011/54018Inotilone derivatives as coherent biological response modifier (cBMR)2011
US2010/267992PROCESS FOR PREPARING SUBSTITUTED 1,4-QUINONE METHIDES2010

Physical Data

AppearanceOff-White to pale yelow solid
Melting Point, °C Solvent (Melting Point)
190toluene
189 – 191
185 – 189
188 – 190
166 – 171
188 – 191ethyl acetate
Measurement Temperature, °C
25
Description (Association (MCS))Partner (Association (MCS))
IR spectrum of the complexethenetetracarbonitrile
UV/VIS spectrum of the complexethenetetracarbonitrile

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHz
Chemical shifts, Spectrum1Hchloroform-d1400
Chemical shifts, Spectrum13Cchloroform-d1100
Chemical shifts, Spectrum1Hdimethylsulfoxide-d6400
Chemical shifts, Spectrum13Cdimethylsulfoxide-d6100
Chemical shifts, Spectrum1HCD3OD400
3,5-Di-tert-butyl-4-hydroxybenzaldehyde CAS#: 1620-98-0 NMR
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Original Text (IR Spectroscopy)
toluene1682 cm-1 (aldehyde CO)
Bandssolid
Bandsnujol
BandsCCl4
BandsCS2
Intensity of IR bands
3,5-Di-tert-butyl-4-hydroxybenzaldehyde CAS#: 1620-98-0 IR
Description (Mass Spectrometry)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1
Absorption maximaH2O, H2SO4Ratio of solvents: 66percent2585740
Absorption maximaH2O, NaOHRatio of solvents: 0.1N232, 2908600, 3120
Description (Mass Spectrometry)
Absorption maximaliquid chromatography mass spectrometry (LCMS), high resolution mass spectrometry (HRMS), electrospray ionisation (ESI), spectrum
gas chromatography mass spectrometry (GCMS), spectrum
liquid chromatography mass spectrometry (LCMS), spectrum
high resolution mass spectrometry (HRMS), electron impact (EI), spectrum

3,5-Di-tert-butyl-4-hydroxybenzaldehyde CAS#: 1620-98-0 MASS

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 3,5-Di-tert-butyl-4-hydroxybenzaldehyde CAS 1620-98-0

Route of Synthesis (ROS) of 3,5-Di-tert-butyl-4-hydroxybenzaldehyde CAS 1620-98-0

ConditionsYield
With sodium tetrahydroborate In ethanol at 20℃;95%
With sodium tetrahydroborate; sodium hydrogencarbonate In ethanol at 0℃; for 2h;

Experimental Procedure

1 Synthesis of 3,5-di-tert-butyl-4-hydroxybenzyl alcohol
Take 4 g of the above prepared3,5-di-tert-butyl-4-hydroxybenzaldehyde (0.017 mol) was dissolved in 40 mL of absolute ethanol,1.7 g of NaHCO3 (0.02 mol) was added, and 0.77 g (0.02 mol)NaBH4 continued to react for 2 h, ending the reaction.Ether extraction, the organic phase was combined, washed and dried, and the solvent was removed under reduced pressure to give 3.7 g of a pale yellow solid,Yield 93%, m.p. 140-141 ° C (literature value 139-141 ° C).		93%
With sodium hydroxide; sodium tetrahydroborate In methanol for 27h; Ambient temperature;47%

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (90.91%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement CodesP261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

TransportationAt room temperature away from light
HS Code
StorageAt room temperature away from light
Shelf Life1 year
Market Price
Druglikeness
Lipinski rules component
Molecular Weight234.338
logP4.524
HBA1
HBD1
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)4.524
Rotatable Bond (RotB)3
Matching Veber Rules2
Toxicity/Safety Pharmacology
Quantitative Results
Use Pattern
3,5-Di-tert-butyl-4-hydroxybenzaldehyde CAS#: 1620-98-0 widely used in food, polymers and cosmetics as radical trapping agents, OLED materials.

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