EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

para-tert-butyl cyclohexanone
cyclohexanone, 4-(1,1-dimethylethyl)-

Supplier Sponsors

Name:4-tert-butylcyclohexan-1-one
CAS Number: 98-53-3Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:202-678-5
FDA UNII:4M45G11K23
Nikkaji Web:J16.217E
Beilstein Number:0507309
MDL:MFCD00001642
XlogP3:2.60 (est)
Molecular Weight:154.25266000
Formula:C10 H18 O
BioActivity Summary:listing
NMR Predictor:Predict (works with chrome or firefox)
Category:fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
 
Physical Properties:
Appearance:white crystals (est)
Assay: 97.00 to 100.00
Food Chemicals Codex Listed: No
Melting Point: 44.00 to 50.00 °C. @ 760.00 mm Hg
Boiling Point: 224.00 to 225.00 °C. @ 760.00 mm Hg
Boiling Point: 113.00 to 116.00 °C. @ 20.00 mm Hg
Vapor Pressure:0.088000 mm/Hg @ 25.00 °C. (est)
Flash Point: 192.00 °F. TCC ( 88.89 °C. )
logP (o/w): 2.630 (est)
Soluble in:
 alcohol
 water, slightly
 water, 239.8 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: woody
Odor Strength:high ,
recommend smelling in a 1.00 % solution or less
Substantivity:16 hour(s) at 20.00 % in dipropylene glycol
woody minty patchouli musk leathery
Odor Description:at 1.00 % in dipropylene glycol. woody mint patchouli musk leather
Luebke, William tgsc, (1989)
Odor sample from: Fragrance Resources Inc.
Odor and/or flavor descriptions from others (if found).
Moellhausen
PATCHOULY KETONE
Odor Description:woody, minty character, suggestive of patchouli alcohol
Taste Description:dry, camphoraceous, somewhat minty and patchouli-like
Nactis Flavours
IRISONE crystallised
Odor Description:strong woody note with camphorerous top note effect enhanced by powdery orris and spicy facets
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
Augustus Oils
Para Tert Butylcyclohexanone
Services
Berjé
P.T.B.C. Hexanone
Happening at Berje
EMD Millipore
For experimental / research use only.
4-tert-Butylcyclohexanone
Ernesto Ventós
IRISONE PCAS
Odor: IRIS,WOODY,CAMPHOR,MINTY,PUNGENT
Fleurchem
para-tertiary-butyl cyclohexanone (rodox)
Frinton Laboratories
For experimental / research use only.
p-tert-Butylcyclohexanone
Global Essence
Irisone Crystal
Indukern F&F
IRISONE (PTBCH KETONE)
Odor: WOODY, ORRIS, CAMPHORATED, MENTHOLATED
Moellhausen
PATCHOULY KETONE
Odor: woody, minty character, suggestive of patchouli alcohol
Flavor: dry, camphoraceous, somewhat minty and patchouli-like
Nactis Flavours
IRISONE crystallised
Odor: strong woody note with camphorerous top note effect enhanced by powdery orris and spicy facets
PCAS
Irisone Cryst., Kosher
Penta International
para-tert-BUTYLCYCLOHEXANONE
Santa Cruz Biotechnology
For experimental / research use only.
4-tert-Butylcyclohexanone
Synerzine
p-t-Butylcyclohexanone
TCI AMERICA
For experimental / research use only.
4-tert-Butylcyclohexanone >97.0%(GC)
The John D. Walsh Company
para-tert-Butyl Cyclohexanone
 
Safety Information:
Preferred SDS: View
European information :
Most important hazard(s):
Xi - Irritant
R 36/37/38 - Irritating to eyes, respiratory system, and skin.
S 02 - Keep out of the reach of children.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 36 - Wear suitable protective clothing.
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 13, Pg. 729, 1975.

Dermal Toxicity:
skin-rabbit LD50 5000 mg/kg
Food and Cosmetics Toxicology. Vol. 13, Pg. 729, 1975.

Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category: fragrance agents
Recommendation for para-tert-butyl cyclohexanone usage levels up to:
  5.0000 % in the fragrance concentrate.
 
Recommendation for para-tert-butyl cyclohexanone flavor usage levels up to:
 not for flavor use.
 
Safety References:
EPI System: View
EPA Substance Registry Services (TSCA):98-53-3
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :7392
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
4-tert-butylcyclohexan-1-one
Chemidplus:0000098533
RTECS:GW1140000 for cas# 98-53-3
 
References:
 4-tert-butylcyclohexan-1-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:98-53-3
Pubchem (cid):7392
Pubchem (sid):134971303
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2009
(IUPAC):Atomic Weights of the Elements 2009 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
CHEMBL:View
HMDB (The Human Metabolome Database):Search
Export Tariff Code:2914.29.5000
ChemSpider:View
 
Potential Blenders and core components note
For Odor
amber
ambroxide
FL/FR
cistus ladaniferus resinoid
FR
labdanum absolute
FL/FR
labdanum oil
FL/FR
balsamic
iso
bornyl formate
FL/FR
opoponax absolute (commiphora erythraea var. glabrescens engle)
FL/FR
opoponax resinoid (commiphora erythraea var. glabrescens engle)
FR
camphoreous
herbal ethanone
FR
coconut
3-
butyl bicyclo[3.2.1]octan-2-one
FR
herbal
1-
allyl-2,2,7,7-tetramethyl cycloheptanol
FR
2-
cyclohexyl cyclohexanone
FR
iso
dihydrolavandulol
FR
(Z)-iso
dihydrolavandulyl acetate
FR
dimethyl cyclormol (IFF)
FR
niaouli oil
FR
pine hexanol
FR
common
tansy flower oil
FR
common
tansy flower oil dutch
FR
minty
trans-para-
menthan-2-one
FL/FR
2,4,4,6-
tetramethyl cyclohexa-2,5-diene-1-one
FR
musk
ethylene brassylate
FL/FR
musk decanolide
FR
musk indanone
FR
spicy
clove stem oil
FL/FR
terpenic
frankincense oil
FL/FR
thujonic
common
tansy oil canada
FR
woody
amber dodecane
FR
amber pentadecane
FR
atlas
cedarwood absolute
FR
atlas
cedarwood oil
FR
alpha-
cedrene epoxide
FR
frankincense resinoid
FL/FR
herbal norbornane
FR
methyl cedryl ketone
FL/FR
delta-
methyl ionone
FL/FR
patchouli ethanol
FR
patchouli hexanol
FR
patchouli oil china
FL/FR
pinacol
FR
cis-2-
pinanol
FR
sandal butenol
FR
sandal pentenol
FL/FR
verdoxan
FR
woody dodecane
FR
woody epoxide
FR
woody ether
FR
For Flavor
No flavor group found for these
ambroxide
FL/FR
delta-
methyl ionone
FL/FR
sandal pentenol
FL/FR
amber
amber
labdanum absolute
FL/FR
labdanum oil
FL/FR
balsamic
opoponax absolute (commiphora erythraea var. glabrescens engle)
FL/FR
minty
trans-para-
menthan-2-one
FL/FR
musk
ethylene brassylate
FL/FR
spicy
clove stem oil
FL/FR
woody
iso
bornyl formate
FL/FR
frankincense oil
FL/FR
frankincense resinoid
FL/FR
methyl cedryl ketone
FL/FR
patchouli oil china
FL/FR
 
Potential Uses:
FRbalsam
FRcedar
FRherbal
FRmusk
FRpatchouli
FRpine
FRwoody
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
4-tert-butyl cyclohexan-1-one
4-tert-butyl cyclohexanone
para-tertiary-butyl cyclohexanone (rodox)
P-tert-butyl-cyclohexanon
4-tert-butyl-cyclohexanone
4-(tert-butyl)cyclohexan-1-one
4-(tert-butyl)cyclohexanone
4-tert-butylcyclohexan-1-one
4-tert-butylcyclohexanone
p-t-butylcyclohexanone
p-tert-butylcyclohexanone
para-tert-butylcyclohexanone
 cyclohexanone, 4- (1, 1-dimethylethyl)-
 cyclohexanone, 4-(1,1-dimethylethyl)-
 cyclohexanone, 4-tert-butyl-
4-(1,1-dimethyl ethyl) cyclohexanone
4-(1,1-dimethylethyl)cyclohexanone
 irisone crystallised (Synarome)
 P.T.B.C. hexanone
 patchouli ketone
 patchouly ketone
 phenol, 4- (1, 1-dimethylethyl)-
 PTBP
 rodox
 ucar butylphenol 4-T
 

Articles:

PubMed:Palladium-catalyzed decarboxylative allylic alkylation of diastereomeric β-ketoesters.
PubMed:Optimisation of a lithium magnesiate for use in the non-cryogenic asymmetric deprotonation of prochiral ketones.
PubMed:On the synergistic catalytic properties of bimetallic mesoporous materials containing aluminum and zirconium: the Prins cyclisation of citronellal.
PubMed:Asymmetric solid-phase alkylation of ketones immobilized via SAMP hydrazone analogue linkers.
PubMed:Samarium Ion-Promoted Cross-Aldol Reactions and Tandem Aldol/Evans-Tishchenko Reactions.
PubMed:Parabolic Relationship between the Basicity of the Nucleophile and pi-Face Selection in Addition of the Substituted Acetylide Ions to Cyclohexanone and Cyclohexanethione.
PubMed:Cyclic Hydroborate Complexes of Metallocenes II: Reactivity of (&mgr;-H)(2)(BC(5)H(10))(2) and Its Cyclic Derivative, [H(2)BC(5)H(10)](-); Synthesis of (eta(5)-C(5)H(5))(2)MCl(&mgr;-H)(2)BC(5)H(10) (M = Zr, Hf).
PubMed:[Development of highly stereoselective reactions utilizing heteroatoms--new approach to the stereoselective Horner-Wadsworth-Emmons reaction].
PubMed:Stereoselective reactions. XXXII. Enantioselective deprotonation of 4-tert-butylcyclohexanone by fluorine-containing chiral lithium amides derived from 1-phenylethylamine and 1-(1-naphthyl)ethylamine.
PubMed:Convulsant and anticonvulsant cyclopentanones and cyclohexanones.
PubMed:Effect of cyclohexanone derivatives on percutaneous absorption of ketoprofen and indomethacin.
PubMed:The metabolism of the isomeric tert.-butylcyclohexanones.
 
Notes:
None found
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