4-叔丁基-2,6-二甲基-3,5-二硝基苯乙酮

Description

4-tert-butyl-2,6-dimethyl-3,5-dinitroacetophenone · CAS 81-14-1 · C14H18N2O5. UNII 483V3E1L6J. Melting Point: 274.1 to 277.7 °F (NTP, 1992); Melting Point: 135.5 °C; Melting Point: 135.5 - 136 °C.

Identification

CAS Registry Number	81-14-1
PubChem CID	6669
Molecular formula	C14H18N2O5
IUPAC name	1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethanone
UNII (FDA)	483V3E1L6J

Computed Descriptors

Molecular Weight	294.30
XLogP3	3.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	294.12157168
Monoisotopic Mass	294.12157168
Topological Polar Surface Area	109
Heavy Atom Count	21
Formal Charge	0

Physical & Chemical Properties

Melting Point	274.1 to 277.7 °F (NTP, 1992)
Melting Point	135.5 °C
Melting Point	135.5 - 136 °C
Flash Point	>168 °C (>334 °F) - closed cup
Solubility	In water, 0.46 mg/L at 25 °C
Solubility	0.00046 mg/mL
Vapor Pressure	3.00X10-7 mm Hg at 25 °C
LogP	log Kow = 4.30
LogP	4.30

Physical description & handling notes

• Musk ketone is a light yellow crystalline solid. Insoluble in water. (NTP, 1992)
• Liquid
• Solid
• Yellow crystals
• Sweet, very persistent, slightly animal musk odor
• Unique ... powdery

Regulatory Status

Regulatory & Food Contact	FDA Substance added to food: FLAVORING AGENT OR ADJUVANT MUSK, KETONE

GHS Hazard Classification

Reported hazard statements	H351, H400, H410, H336, H361

Documented Uses

• Musk ketone is widely used as a fixative in blossom and fantasy compositions.
• Information on 9 consumer products that contain Musk ketone in the following categories is provided:
• Musk ketone is prepared by Friedel-Crafts acetylation of 1,3-dimethyl-5-tert-butylbenzene, and nitration of the resulting 2,6-dimethyl-4-tert-butylacetophenone with nitric acid.
• 1-(4-tert-Butyl-2,6-dimethyl-3,5-dinitrophenyl) ethanone; 4'-tert-butyl-2',6'-dimethyl-3',5'-dinitroacetophenone; 3,5-Dinitro-2,6-dimethyl-4-tert-butylacetophenone; 1-[4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]ethanone; Ethanone, 1-[4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl]-
• IFRA 51st Amendment - Guidance for the use of IFRA Standards
• Specification: This material should be used only if it meets the criteria stated in the Standard

Synonyms

MUSK KETONE; 81-14-1; 4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone; 2-Acetyl-5-tert-butyl-4,6-dinitroxylene; DTXSID6025690; Acetophenone, 4'-tert-butyl-2',6'-dimethyl-3',5'-dinitro-; 3,5-Dinitro-2,6-dimethyl-4-tert-butylacetophenone; 4-tert-Butyl-3,5-dinitro-2,6-dimethylacetophenone; 2,6-Dinitro-3,5-dimethyl-4-acetyl-tert-butylbenzene; 2,6-Dimethyl-3,5-dinitro-4-t-butylacetophenone; 4-tert-Butyl-2,6-dimethyl-3,5-dinitroacetophenone; 483V3E1L6J; 1-(4-tert-butyl-2,6-dimethyl-3,5-dinitrophenyl)ethan-1-one; NSC-15339; 1-(4-(1,1-Dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl)ethanone; Ethanone, 1-(4-(1,1-dimethylethyl)-2,6-dimethyl-3,5-dinitrophenyl)-

Frequently Asked Questions

What are the CAS number and molecular formula of 4-tert-butyl-2,6-dimethyl-3,5-dinitroacetophenone?

CAS 81-14-1; molecular formula C14H18N2O5; molecular weight — g/mol.

What other names is 4-tert-butyl-2,6-dimethyl-3,5-dinitroacetophenone known by?

MUSK KETONE, 81-14-1, 4'-tert-Butyl-2',6'-dimethyl-3',5'-dinitroacetophenone, 2-Acetyl-5-tert-butyl-4,6-dinitroxylene, DTXSID6025690, Acetophenone, 4'-tert-butyl-2',6'-dimethyl-3',5'-dinitro-.

What is the regulatory status of 4-tert-butyl-2,6-dimethyl-3,5-dinitroacetophenone?

Documented regulatory listings: FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; MUSK, KETONE.

Is 4-tert-butyl-2,6-dimethyl-3,5-dinitroacetophenone classified as hazardous?

Hazard statements reported: H351, H400, H410, H336, H361.

What are the key physical properties of 4-tert-butyl-2,6-dimethyl-3,5-dinitroacetophenone?

Melting Point: 274.1 to 277.7 °F (NTP, 1992); Melting Point: 135.5 °C; Melting Point: 135.5 - 136 °C; Flash Point: >168 °C (>334 °F) - closed cup.

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.