Hinokitiol

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Names

[ CAS No. ]:
499-44-5

[ Name ]:
Hinokitiol

[Synonym ]:
Isopropyltropolone
2-Hydroxy-6-(propan-2-yl)cyclohepta-2,4,6-trien-1-one
B-THUJAPLICIN
2,4,6-cycloheptatrien-1-one, 2-hydroxy-6-(1-methylethyl)-
2-Hydroxy-6-(propan-2-yl)cyclohepta-2,4,6-trien-1-on
beta-thujaplicin
4-ISOPROPYLTROPOLONE
MFCD00040180
2-Hydroxy-4-isopropylcyclohepta-2,4,6-trien-1-one
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-
β-Thujaplicine
EINECS 207-880-7
Hinokitiol
β-Thujaplicin
Hinokitol
2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one
2-hydroxy-4-(1-methylethyl)-2,4,6-cycloheptatrien-1-one

Chemical & Physical Properties

[ Density]:
1.1±0.1 g/cm3

[ Boiling Point ]:
303.4±35.0 °C at 760 mmHg

[ Melting Point ]:
50-52 °C(lit.)

[ Molecular Formula ]:
C10H12O2

[ Molecular Weight ]:
164.201

[ Flash Point ]:
128.1±18.5 °C

[ Exact Mass ]:
164.083725

[ PSA ]:
37.30000

[ LogP ]:
1.89

[ Vapour Pressure ]:
0.0±1.4 mmHg at 25°C

[ Index of Refraction ]:
1.554

MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :
GU4200000
CHEMICAL NAME :
2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-isopropyl-
CAS REGISTRY NUMBER :
499-44-5
BEILSTEIN REFERENCE NO. :
2045206
LAST UPDATED :
199710
DATA ITEMS CITED :
8
MOLECULAR FORMULA :
C10-H12-O2
MOLECULAR WEIGHT :
164.22
WISWESSER LINE NOTATION :
L7VJ BQ DY1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
500 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - food intake (animal) Gastrointestinal - other changes
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0570591
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
85 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JMCMAR Journal of Medicinal Chemistry. (American Chemical Soc., Distribution Office Dept. 223, POB POB 57136, West End Stn., Washington, DC 20037) V.6- 1963- Volume(issue)/page/year: 6,755,1963
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
541 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - analgesia Nutritional and Gross Metabolic - body temperature decrease
REFERENCE :
YKKZAJ Yakugaku Zasshi. Journal of Pharmacy. (Nippon Yakugakkai, 2-12-15 Shibuya, Shibuya-ku, Tokyo 150, Japan) No.1- 1881- Volume(issue)/page/year: 91,550,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
128 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - analgesia Nutritional and Gross Metabolic - body temperature decrease
REFERENCE :
YKKZAJ Yakugaku Zasshi. Journal of Pharmacy. (Nippon Yakugakkai, 2-12-15 Shibuya, Shibuya-ku, Tokyo 150, Japan) No.1- 1881- Volume(issue)/page/year: 91,550,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - food intake (animal)
REFERENCE :
NTIS** National Technical Information Service. (Springfield, VA 22161) Formerly U.S. Clearinghouse for Scientific & Technical Information. Volume(issue)/page/year: OTS0570591
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
JAPMA8 Journal of the American Pharmaceutical Association, Scientific Edition. (Washington, DC) V.29-49, 1940-60. For publisher information, see JPMSAE. Volume(issue)/page/year: 48,722,1959

Safety Information

[ Symbol ]:

GHS07

[ Signal Word ]:
Warning

[ Hazard Statements ]:
H302

[ Personal Protective Equipment ]:
dust mask type N95 (US);Eyeshields;Gloves

[ Hazard Codes ]:
Xn:Harmful;

[ Risk Phrases ]:
R22

[ Safety Phrases ]:
S36

[ RIDADR ]:
NONH for all modes of transport

[ WGK Germany ]:
3

[ RTECS ]:
GU4200000

[ HS Code ]:
2914400090

Synthetic Route

Precursor & DownStream

Precursor

  • 2-hydroxy-6-prop-1-en-2-ylcyclohepta-2,4,6-trien-1-one
  • 3-Cycloheptene-1,2-dione,6-(1-methylethyl)-,(6S)-(9CI)
  • 6-bromo-2-hydroxycyclohepta-2,4,6-trien-1-one
  • 2,4,6-Cycloheptatrien-1-one,2-amino-6-(1-methylethyl)-(9CI)
  • 3-propan-2-ylcycloheptan-1-one
  • 1,3,5-Cycloheptatriene, 1-methoxy-
  • 3-Methoxycyclohepta-1,3,5-triene
  • 1,3-Cycloheptadiene,1-methoxy-6-(1-methylethyl)-(9CI)

DownStream

  • Cyclooctene
  • Hinokitiol
  • Cyclopentene
  • Isobutyric acid
  • 4-propan-2-ylcyclohepta-3,6-diene-1,2,5-trione
  • 5-amino-2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
  • 2-phenylmethoxy-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
  • 2,5-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
  • 2-hydrazinyl-6-propan-2-ylcyclohepta-2,4,6-trien-1-one

Customs

[ HS Code ]: 2914400090

[ Summary ]:
2914400090 other ketone-alcohols and ketone-aldehydes。Supervision conditions:None。VAT:17.0%。Tax rebate rate:9.0%。MFN tariff:5.5%。General tariff:30.0%

Articles

Determination of hinokitiol in skin lotion by high-performance liquid chromatography-ultraviolet detection after precolumn derivatization with 4-fluoro-7-nitro-2,1,3-benzoxadiazole.

J. Cosmet. Sci. 64(5) , 381-9, (2013)

Hinokitiol, a potent, broad-spectrum antibacterial agent, is a component of various personal care products. In this study, the concentration of hinokitiol in skin lotion was analyzed by means of high-...

The furan route to tropolones: probing the antiproliferative effects of β-thujaplicin analogs.

Org. Biomol. Chem. 10(43) , 8597-604, (2012)

A direct route to analogs of the naturally occurring tropolone β-thujaplicin has been developed in just four steps from furan. Using this method, a series of derivatives were synthesized and evaluated...

High-performance liquid chromatography with dual-wavelength ultraviolet detection for measurement of hinokitiol in personal care products.

J. Cosmet. Sci. 60(5) , 519-25, (2009)

Hinokitiol is found in the heartwood of several cupressaceous plants and is frequently added to cosmetic products such as hair restorers, skin lotions, and body soaps because of its potent and broad-s...


More Articles


Related Compounds

  • HINOKITIOL
  • hinokitiol
  • hinokitiol
  • SODIUM HINOKITIOL
  • 5-Amino-hinokitiol
  • Hinokitiol glucoside
  • O-[2-(6-chloro-1-methyl-1H-indol-3-yl)propan-2-yl]hydroxylamine
  • 2-(6-Bromopyridin-2-yl)-2-methylpropanal
  • N-[2-(cyclopent-3-en-1-yl)ethyl]butanamide
  • 6-Chloro-4-(chloromethyl)-1,3-benzodioxole
  • benzyl N-[(1s,3s)-1-(2,6-difluorophenyl)-3-hydroxycyclobutyl]carbamate
  • (9H-fluoren-9-yl)methyl N-(2-fluoro-4-hydroxyphenyl)carbamate
  • (9H-fluoren-9-yl)methyl 2-cyclopropyl-4-hydroxypyrrolidine-1-carboxylate
  • (9H-fluoren-9-yl)methyl N-[1-hydroxy-3-(oxan-4-yl)propan-2-yl]carbamate
  • 2-hydroxy-1-(1H-imidazol-2-yl)-2-methylpropan-1-one
  • (9H-fluoren-9-yl)methyl N-[1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]carbamate
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