2-Hydroxy-5-isopropyl-2,4,6-cycloheptatriene-1-one

Modify Date: 2025-08-23 17:21:11

2-Hydroxy-5-isopropyl-2,4,6-cycloheptatriene-1-one structure	Common Name	2-Hydroxy-5-isopropyl-2,4,6-cycloheptatriene-1-one
	CAS Number	672-76-4	Molecular Weight	164.20100
	Density	1.127g/cm3	Boiling Point	303.4ºC at 760 mmHg
	Molecular Formula	C₁₀H₁₂O₂	Melting Point	N/A
	MSDS	N/A	Flash Point	128.1ºC

Name	2-hydroxy-5-propan-2-ylcyclohepta-2,4,6-trien-1-one
Synonym	More Synonyms

Density	1.127g/cm3
Boiling Point	303.4ºC at 760 mmHg
Molecular Formula	C₁₀H₁₂O₂
Molecular Weight	164.20100
Flash Point	128.1ºC
Exact Mass	164.08400
PSA	37.30000
LogP	1.87580
Index of Refraction	1.553
InChIKey	WKEWHSLZDDZONF-UHFFFAOYSA-N
SMILES	CC(C)c1ccc(O)c(=O)cc1

CHEMICAL IDENTIFICATION

RTECS NUMBER :: GU4580000

CHEMICAL NAME :: 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-5-(1-methylethyl)-

CAS REGISTRY NUMBER :: 672-76-4

BEILSTEIN REFERENCE NO. :: 2044323

LAST UPDATED :: 199701

DATA ITEMS CITED :: 3

MOLECULAR FORMULA :: C10-H12-O2

MOLECULAR WEIGHT :: 164.22

WISWESSER LINE NOTATION :: L7VJ BQ EY1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Intraperitoneal

SPECIES OBSERVED :: Rodent - mouse

DOSE/DURATION :: 162 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

TYPE OF TEST :: LDLo - Lowest published lethal dose

ROUTE OF EXPOSURE :: Intravenous

SPECIES OBSERVED :: Amphibian - frog

DOSE/DURATION :: 100 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

HS Code	2914400090

Precursor 8
CAS#:310905-98-7 3-Cycloheptene-... CAS#:22057-93-8 γ-dolabrin CAS#:310905-97-6 3-Cyclohepten-1... CAS#:310905-91-0 (5R)-5-isopropy...
CAS#:310905-96-5 (5S)-5-isopropy... CAS#:310905-90-9 (R)-((5-isoprop... CAS#:66967-10-0 2-chloro-5-prop... CAS#:66967-15-5 2-chloro-6-isop...
DownStream 4
CAS#:18448-53-8 2-methoxy-5-pro... CAS#:536-66-3 4-Isopropylbenz... CAS#:79-31-2 Isobutyric acid CAS#:66967-10-0 2-chloro-5-prop...

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%

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Product Name: 2-Hydroxy-5-isopropyl-2,4,6-cycloheptatriene-1-one
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