β-侧柏素

Description

beta-thujaplicin · CAS 499-44-5 · C10H12O2. UNII U5335D6EBI. Boiling Point: 140.00 °C. @ 10.00 mm Hg; Melting Point: 52 - 52.5 °C; Solubility: 1.2 mg/mL at 25 °C.

Identification

CAS Registry Number	499-44-5
PubChem CID	3611
Molecular formula	C10H12O2
IUPAC name	2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
UNII (FDA)	U5335D6EBI

Computed Descriptors

Molecular Weight	164.20
XLogP3	2.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	1
Exact Mass	164.083729621
Monoisotopic Mass	164.083729621
Topological Polar Surface Area	37.3
Heavy Atom Count	12
Formal Charge	0

Physical & Chemical Properties

Boiling Point	140.00 °C. @ 10.00 mm Hg
Melting Point	52 - 52.5 °C
Solubility	1.2 mg/mL at 25 °C
LogP	1.82

Physical description & handling notes

• Solid

Regulatory Status

Regulatory & Food Contact	CIR / INCI: Antistatic; Hair conditioning

GHS Hazard Classification

Reported hazard statements	H302 (100%)

Documented Uses

• Cosmetics -> Antistatic; Hair conditioning
• 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-: ACTIVE
• Substances that prevent infectious agents or organisms from spreading or kill infectious agents in order to prevent the spread of infection.
• Agents obtained from higher plants that have demonstrable cytostatic or antineoplastic activity.
• Organic chemicals that form two or more coordination links with an iron ion. Once coordination has occurred, the complex formed is called a chelate. The iron-binding porphyrin group of hemoglobin is an example of a metal chelate found in biological systems.

Synonyms

hinokitiol; 499-44-5; beta-Thujaplicin; 4-Isopropyltropolone; 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-; 2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one; 2-Hydroxy-4-(1-methylethyl)-2,4,6-cycloheptatrien-1-one; 2-hydroxy-4-(propan-2-yl)cyclohepta-2,4,6-trien-1-one; U5335D6EBI; DTXSID6043911; NSC-18804; CHEBI:10447; RefChem:567983; DTXCID4023911; 2-hydroxy-4-isopropyl-2,4,6-cycloheptatriene-1-one; hydron;7-oxo-5-propan-2-ylcyclohepta-1,3,5-trien-1-olate

Frequently Asked Questions

What are the CAS number and molecular formula of beta-thujaplicin?

CAS 499-44-5; molecular formula C10H12O2; molecular weight — g/mol.

What other names is beta-thujaplicin known by?

hinokitiol, 499-44-5, beta-Thujaplicin, 4-Isopropyltropolone, 2,4,6-Cycloheptatrien-1-one, 2-hydroxy-4-(1-methylethyl)-, 2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one.

What is the regulatory status of beta-thujaplicin?

Documented regulatory listings: CIR / INCI: Antistatic; Hair conditioning.

Is beta-thujaplicin classified as hazardous?

Hazard statements reported: H302.

What are the key physical properties of beta-thujaplicin?

Boiling Point: 140.00 °C. @ 10.00 mm Hg; Melting Point: 52 - 52.5 °C; Solubility: 1.2 mg/mL at 25 °C; LogP: 1.82.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.