4-tert-Butylcyclohexanon

4-tert-Butylcyclohexanone

HCID 7392CAS 98-53-3
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Grundinformationen

Standard-SMILES
CC(C)(C)C1CCC(=O)CC1
InChIKey
YKFKEYKJGVSEIX-UHFFFAOYSA-N
Summenformel
C10H18O
Durchschnittliche Molmasse
154,25 g/mol
Monoisotopische Masse
154,1357652

Überblick

Cyclohexanone, 4-(1,1-dimethylethyl)- is a cyclic ketone.

Namen und Bezeichner

Bevorzugter Name
4-tert-Butylcyclohexanone
IUPAC
4-tert-butylcyclohexan-1-one
Lokaler Name
4-tert-Butylcyclohexanon
Englischer Name
4-tert-Butylcyclohexanone
Summenformel
C10H18O
Molmasse
154.25

Namen und Synonyme

4-tert-Butylcyclohexanonep-tert-ButylcyclohexanoneCyclohexanone, 4-(1,1-dimethylethyl)-Cyclohexanone, p-tert-butyl-4-t-ButylcyclohexanoneCyclohexanone, 4-tert-butyl-NSC 73717EINECS 202-678-5.gamma.-tert-ButylcyclohexanoneDTXSID7044394UNII-4M45G11K23BRN 0507309
Weitere Namen anzeigen
98-53-34-tert-Butyl4COc64TBHKc 64YLANATKETONAKOS BBS-00000687TIMTEC-BB SBB007656
AI3-040924-(1,1-dimethylethyl)cyclohexanone4M45G11K234-TERT.BUTYL-CYCLOHEXANONEEC 202-678-5NSC-737174-07-00-00082 (Beilstein Handbook Reference)DTXCID5024394

Datenbank-Bezeichner

CAS
98-53-3
PubChem CID
7392
DTXSID
DTXSID7044394
ChEMBL
CHEMBL3188541
ChEBI
CHEBI:188365
UNII
4M45G11K23
EC Number
202-678-5
Nikkaji
J16.217E

Eigenschaften

Berechnete Struktureigenschaften

XLogP
2,6
Polarare Oberfläche (TPSA)
17,1 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
1
Schwere Atome
11

Experimentelle und physikochemische Eigenschaften

Fragrances · 2 Einträge

Fragrance substance (4-tert-Butylcyclohexanone) -> IFRA amendment 51

Fragrance Ingredient (p-tert-Butylcyclohexanone) -> IFRA transparency List

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

Physikochemische Eigenschaften

Schmelzpunkt
47 · 47-50 °C (lit.)
Siedepunkt
113 · 113-116 °C/20 mmHg (lit.)
Dichte
0.893 · 0.893
Dampfdruck
7.91 · 7.91-14.2Pa at 20-25℃
Brechungsindex
1.457 · 1.4570 (estimate)
Flammpunkt
205 °F · 205 °F

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 11.8% (212 of 1796) of reports.

Warning

H302 (85.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1796 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: Cyclohexanone, 4-(1,1-dimethylethyl)-

Status: Active Update: 16-04-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/13934

Cyclohexanone, 4-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesAcute Tox. 4 (85.9%)

Sicherheit und Schutzausrüstung

Protective Action Criteria (PAC) · 3 Einträge

15 [mg/m3]

170 [mg/m3]

990 [mg/m3]

Sicherheitsdaten

wgk
2
tsca
TSCA listed
hs_code
29142990
RTECS-Nr.
GW1140000
risk_code
36/37/38
Toxizität
Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits were reported to be 5 g/kg

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMembrane

Verwendung und Herstellung

IFRA Fragrance Standards · 6 Einträge

4-tert-Butylcyclohexanone

4-tert-Butylcyclohexanone; para-tert-Butylcyclohexanone; p-tert-Butylcyclohexanone; Cyclohexanone, 4-(1,1-dimethylethyl)-

IFRA_STD_263.pdf

51

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Restriction: This material should be used only in the limited quantity as stated in the Standard

Use Classification · 2 Einträge

Fragrance Ingredients

Environmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing InformationCyclohexanone, 4-(1,1-dimethylethyl)-: ACTIVE
Restriction Limits in the Finished Product (%) · 6 Einträge

0.027 [Products applied to the lips]

0.0080 [Products applied to the axillae]

0.16 [Products applied to the face/body using fingertips]

0.15 [Products related to fine fragrances]

0.038 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]

0.038 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]

Anwendungen · 2 Einträge

OccurrenceHas apparently not been reported to occur in nature.

Verwenden4-tert-Butylcyclohexanone is used as a perfuming agents and in cosmetic. This material, commercially available for almost two decades, has only temporarily gained some importance as a powerful, “lifting” soap perfume ingredient, or as an in-expensive additive to Patchouli notes for soap and detergent fragrances, etc. It has more power and much less tenacity than Cedarwood and Patchouli, which is only an advantage in certain types of household products, where tenacity is not always very desirable. The title ketone can also give powerful “lift” to certain types of floral fragrance and to most of the herbaceous ones, Lavender, Lavandin, Rosemary, etc.

Darstellung

synthetischeBy hydrogenation of p-ferr-butylphenol. Care must be taken that no free p-tert-butylphenol remains, because it is a sensitizer and depigmenting agent(Opdyke, 1974).

Vor- und nachgelagerte Produkte

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北京华美互利生物化工010-56205725 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
西安凯美科新材料有限公司13720451009 13720451009 · [email protected]

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