CAS No.499-75-2,Carvacrol Suppliers

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Basic Information

Molecular Structure:
CAS No.:	499-75-2
Name:	Carvacrol
Article Data:	180

Formula:	C₁₀H₁₄O
Molecular Weight:	150.221
Synonyms:	Carvacrol;
EINECS:	207-889-6
Density:	0.974 g/cm³
Melting Point:	3-4 °C(lit.)
Boiling Point:	237.2 °C at 760 mmHg
Flash Point:	106.7 °C
Solubility:	Insoluble in water
Appearance:	liquid
Hazard Symbols:
Risk Codes:	22-34
Safety:	26-36/37/39-45
Transport Information:	UN 3265 8/PG 3
PSA:	20.23000
LogP:	2.82400

Synthetic route

: 99-49-0, 22327-39-5
Carvone

: 499-75-2
carvacrol

Conditions

Conditions	Yield
With montmorillonite In 5,5-dimethyl-1,3-cyclohexadiene at 20 - 160℃; Temperature; Solvent; Autoclave; Green chemistry; Industrial scale;	99%
With 5 weight% palladium(0) nanoparticles supported on mesoporous natural phosphate In neat (no solvent) for 24h; Reflux;	94%
With toluene-4-sulfonic acid In 1,4-dioxane; chlorobenzene at 180℃; under 2475.2 Torr; for 0.583333h; Irradiation;	85%

: 7712-46-1
5-(1-Hydroxy-1-methyl-ethyl)-2-methyl-cyclohex-2-enone

: 499-75-2
carvacrol

Conditions

Conditions	Yield
With Amberlyst-15 cation exchange resin In toluene at 120 - 150℃; Temperature; Solvent; Reagent/catalyst;	98%

: 2244-16-8, 6485-40-1
(S)-p-mentha-6,8-dien-2-one

: 499-75-2
carvacrol

Conditions

Conditions	Yield
In water at 180 - 250℃; for 0.166667h;	95%
at 160 - 180℃;

: 6380-28-5
carvacryl acetate

: 499-75-2
carvacrol

Conditions

Conditions	Yield
silica gel; toluene-4-sulfonic acid In water; toluene at 80℃; for 18h;	94%

: (+)-(1S,4S,5R,6R)-1,5,6-trihydroxy-2-menthene

: 499-75-2
carvacrol

Conditions

Conditions	Yield
With iodine In toluene for 5h; Reflux;	94%

: 99-48-9, 1197-06-4, 1197-07-5, 2102-58-1, 2102-59-2, 5157-78-8, 5503-11-7, 7632-16-8, 18383-51-2
(4R,6R)-carveol

: 499-75-2
carvacrol

Conditions

Conditions	Yield
With palladium 10% on activated carbon at 135℃; for 1h; Temperature;	91%

: 99-48-9
5-Isopropenyl-2-methyl-cyclohex-2-enol

: 499-75-2
carvacrol

Conditions

Conditions	Yield
With 5 weight% palladium(0) nanoparticles supported on mesoporous natural phosphate In neat (no solvent) for 24h; Reflux;	90%

: 6485-40-1, 2244-16-8
(R)-Carvone

: 499-75-2
carvacrol

Conditions

Conditions	Yield
With tert-butyldimethylsilyl 2-methylpropane-2-sulfonate; platinum(IV) chloride In toluene at 80℃; for 2h; Inert atmosphere; regioselective reaction;	87%
With triethylsilyl chloride; triethylamine; sodium iodide In acetonitrile at 4℃;	67%
With chloro-trimethyl-silane; water for 3h; Ambient temperature;
In water Heating; Acidic conditions;
With aqueous acid Heating;

: 130912-76-4
(R)-1-(1-Hydroxy-1-methyl-ethyl)-4-methyl-bicyclo[3.1.0]hexan-3-one

A: 499-75-2
carvacrol

B: (5S,6S)-5-Bromo-3-isopropyl-6-methyl-cyclohex-2-enone

Conditions

Conditions	Yield
With hydrogen bromide In dichloromethane for 1.5h; Ambient temperature;	A 10% B 85%

: 6485-40-1, 2244-16-8
(R)-Carvone

A: 499-75-2
carvacrol

B: 85710-71-0
(5R)-5-(1-chloro-1-methylethyl)-2-methylcyclohex-2-enone

Conditions

Conditions	Yield
With hydrogenchloride; silica gel In water at 0 - 20℃; for 0.75h; Time;	A 11% B 83%

Raw Materials

67-56-1

64-19-7

2051-53-8

7446-70-0

7732-18-5

75-05-8

619-01-2

123-31-9

Downstream Products

636-94-2

95-48-7

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Chemistry

Molecular structure of Carvacrol (CAS NO.499-75-2):

IUPAC Name: 2-Methyl-5-propan-2-ylphenol
Molecular Weight: 150.21756 g/mol
Molecular Formula: C₁₀H₁₄O
Density: 0.974 g/cm³
Melting Point: 3-4 °C(lit.)
Boiling Point: 237.2 °C at 760 mmHg
Flash Point: 106.7 °C
Index of Refraction: 1.523
Molar Refractivity: 47.14 cm³
Molar Volume: 154.2 cm³
Polarizability: 18.68×10^-24cm³
Surface Tension: 34.9 dyne/cm
Enthalpy of Vaporization: 49.32 kJ/mol
Vapour Pressure: 0.0296 mmHg at 25 °C
Water Solubility: insoluble
XLogP3: 3.1
H-Bond Donor: 1
H-Bond Acceptor: 1
Rotatable Bond Count: 1
Tautomer Count: 9
Exact Mass: 150.104465
MonoIsotopic Mass: 150.104465
Topological Polar Surface Area: 20.2
Heavy Atom Count: 11
Complexity: 120
Canonical SMILES: CC1=C(C=C(C=C1)C(C)C)O
InChI: InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
InChIKey: RECUKUPTGUEGMW-UHFFFAOYSA-N
EINECS: 207-889-6
Product Categories: Alcohols and Derivatives; Miscellaneous Natural Products

Uses

Carvacrol (CAS NO.499-75-2) is used for the preparation of spices, fungicides and disinfectants. It also is used as the spices in toothpaste, soap and other daily necessities. Carvacrol also can be used as food flavor.

Production

Carvacrol may be synthetically prepared by the action of nitrous acid on 1-methyl-2-amino-4-propyl benzene; by the fusion of cymol sulfonic acid with caustic potash; by prolonged heating of five parts of camphor with one part of iodine; or by heating carvol with glacial phosphoric acid or by performing a dehydrogenation of carvone with a Pd/C catalyst.

Toxicity Data With Reference

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
cat	LDLo	oral	100mg/kg (100mg/kg)		"Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 46, 1959.
dog	LDLo	intravenous	310mg/kg (310mg/kg)	LUNGS, THORAX, OR RESPIRATION: DYSPNEA	Therapie. Vol. 3, Pg. 109, 1948.
frog	LDLo	subcutaneous	75mg/kg (75mg/kg)		"Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 46, 1959.
mouse	LD50	intraperitoneal	73300ug/kg (73.3mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: ATAXIA	Quarterly Journal of Crude Drug Research. Vol. 19, Pg. 1, 1981.
mouse	LD50	intravenous	80mg/kg (80mg/kg)	BEHAVIORAL: SLEEP	Journal of Medicinal Chemistry. Vol. 23, Pg. 1350, 1980.
mouse	LD50	subcutaneous	680mg/kg (680mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Sapporo Igaku Zasshi. Sapporo Medical Journal. Vol. 3, Pg. 73, 1952.
rabbit	LDLo	oral	100mg/kg (100mg/kg)		Naunyn-Schmiedeberg's Archiv fuer Experimentelle Pathologie und Pharmakologie. Vol. 161, Pg. 196, 1931.
rabbit	LDLo	skin	2700mg/kg (2700mg/kg)	SKIN AND APPENDAGES (SKIN): "DERMATITIS, OTHER: AFTER SYSTEMIC EXPOSURE"	Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 38, Pg. 366, 1949.
rabbit	LDLo	subcutaneous	1gm/kg (1000mg/kg)		"Handbook of Toxicology," 4 vols., Philadelphia, W.B. Saunders Co., 1956-59Vol. 5, Pg. 46, 1959.
rat	LD50	oral	810mg/kg (810mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD	Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

Safety Profile

Hazard Codes: Corrosive C
Risk Statements: 22-34
R22:Harmful if swallowed.
R34:Causes burns.
Safety Statements: 26-36/37/39-45
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.
S45:In case of accident or if you feel unwell, seek medical advice immediately (show the label whenever possible.)
RIDADR: UN 3265 8/PG 3
WGK Germany: 3
RTECS: FI1225000
HazardClass: 8
PackingGroup: III
Hazardous Substances Data: 499-75-2(Hazardous Substances Data)

Specification

Carvacrol (CAS NO.499-75-2) is also named as 1-Hydroxy-2-methyl-5-isopropylbenzene ; 1-Methyl-2-hydroxy-4-isopropylbenzene ; 2-Hydroxy-p-cymene ; 2-Methyl-5-(1-methylethyl)phenol ; 2-Methyl-5-isopropylphenol ; 2-p-Cymenol ; 3-Isopropyl-6-methylphenol ; 4-06-00-03331 (Beilstein Handbook Reference) ; 5-Isopropyl-2-methylphenol ; 5-Isopropyl-o-cresol ; 6-Methyl-3-isopropylphenol ; AI3-03438 ; Antioxine ; BRN 1860514 ; CCRIS 7450 ; Caswell No. 511 ; Cymene-2-ol, p- ; EPA Pesticide Chemical Code 022104 ; FEMA No. 2245 ; HSDB 906 ; Isopropyl-o-cresol ; Karvakrol ; NSC 6188 ; Phenol, 2-methyl-5-(1-methylethyl)- ; Phenol, 3-isopropyl-6-methyl- ; Phenol, 5-isopropyl-2-methyl- ; UNII-9B1J4V995Q ; o-Cresol, 5-isopropyl- ; o-Thymol ; p-Cymen-2-ol ; p-Cymene, 2-hydroxy- . Carvacrol (CAS NO.499-75-2) is colorless to pale yellow viscous oil with a bit thick. It is stable and combustible. It can be incompatible with strong bases, strong oxidizing agents. It is soluble in ethanol, ethyl ether, propylene glycol and alkali, insoluble in water. It also can miscible in oil.