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para-tert-butyl cyclohexanone

Chemical Structure

General Material Information

Preferred name para-tert-butyl cyclohexanone
Trivial Name 4-tert-Butylcyclohexanone
Short Description cyclohexanone, 4-(1,1-dimethylethyl)-
Formula C10 H18 O
CAS Number 98-53-3
ECHA Number 202-678-5
FDA UNII 4M45G11K23
Nikkaji Number J16.217E
Beilstein Number 0507309
MDL MFCD00001642
Bio Activity Summary External link
NMR Predictor External link
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
  • 4-tert-butylcyclohexan-1-one
  • 4-(1,1-Dimethylethyl)cyclohexanone
  • C 64
  • γ-tert-Butylcyclohexanone
  • 4-tert-Butylcyclohexanone
  • p-tert-Butylcyclohexanone
  • NSC 73717

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Literature & References

4-tert-butylcyclohexan-1-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:98-53-3
Pubchem (cid):7392
Pubchem (sid):134971303
Publications by PubMed
Palladium-catalyzed decarboxylative allylic alkylation of diastereomeric β-ketoesters.
Optimisation of a lithium magnesiate for use in the non-cryogenic asymmetric deprotonation of prochiral ketones.
On the synergistic catalytic properties of bimetallic mesoporous materials containing aluminum and zirconium: the Prins cyclisation of citronellal.
Asymmetric solid-phase alkylation of ketones immobilized via SAMP hydrazone analogue linkers.
Samarium Ion-Promoted Cross-Aldol Reactions and Tandem Aldol/Evans-Tishchenko Reactions.
Parabolic Relationship between the Basicity of the Nucleophile and pi-Face Selection in Addition of the Substituted Acetylide Ions to Cyclohexanone and Cyclohexanethione.
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).
[Development of highly stereoselective reactions utilizing heteroatoms--new approach to the stereoselective Horner-Wadsworth-Emmons reaction].
Stereoselective reactions. XXXII. Enantioselective deprotonation of 4-tert-butylcyclohexanone by fluorine-containing chiral lithium amides derived from 1-phenylethylamine and 1-(1-naphthyl)ethylamine.
Convulsant and anticonvulsant cyclopentanones and cyclohexanones.
Effect of cyclohexanone derivatives on percutaneous absorption of ketoprofen and indomethacin.
The metabolism of the isomeric tert.-butylcyclohexanones.

Other Information

(IUPAC):Atomic Weights of the Elements 2011 (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

PhysChem Properties

Material listed in food chemical codex No
Molecular weight 154.2526550293
Melting Point 44 to 50°C @ 760 mm Hg
Boiling Point 224 to 225°C @ 760 mm Hg
Boiling Point 113 to 116°C @ 20 mm Hg
Vapor Pressure 0.088 mmHg @ 25 °C
Flash Point TCC Value 88.89 °C TCC
logP (o/w) 2.63 est
Solubility
alcohol Yes
water, slightly Yes
water, 239.8 mg/L @ 25 °C (est) Yes
water No

Organoleptic Properties

Odor Type: Woody
woody, minty, patchouli, musk, leathery
Odor strength high , recommend smelling in a 1.00 % solution or less
Substantivity 16 hour(s) at 20.00 % in dipropylene glycol
Luebke, William tgsc, (1989) At 1.00 % in dipropylene glycol. woody mint patchouli musk leather
General comment Woody, minty character, suggestive of patchouli alcohol

Potential Uses

Applications
Odor purposes Balsam , Cedar , Herbal , Musk , Patchouli , Pine , Woody
Cosmetic purposes Perfuming agents

Safety Information

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
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
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
AIDS Citations:Search
Cancer Citations:Search
Toxicology Citations:Search
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