195251-91-3

• 

• Basic information

  1. Product Name: 7-tert-butyl-1,5-benzodioxepin-3(4h)-one
  2. Synonyms: 7-tert-butyl-1,5-benzodioxepin-3(4h)-one;2H-1,5-Benzodioxepin-3(4H)-on, 7-(1,1-dimethylethyl)-
  3. CAS NO:195251-91-3
  4. Molecular Formula: C13H16O3
  5. Molecular Weight: 220.26434
  6. EINECS: 424-860-5
  7. Product Categories: N/A
  8. Mol File: 195251-91-3.mol
  9. Article Data: 2

• Chemical Properties

  1. Melting Point: N/A
  2. Boiling Point: 323.271°C at 760 mmHg
  3. Flash Point: 140.354°C
  4. Appearance: /
  5. Density: 1.105g/cm³
  6. Vapor Pressure: 0mmHg at 25°C
  7. Refractive Index: 1.516
  8. Storage Temp.: N/A
  9. Solubility: N/A
  10. CAS DataBase Reference: 7-tert-butyl-1,5-benzodioxepin-3(4h)-one(CAS DataBase Reference)
  11. NIST Chemistry Reference: 7-tert-butyl-1,5-benzodioxepin-3(4h)-one(195251-91-3)
  12. EPA Substance Registry System: 7-tert-butyl-1,5-benzodioxepin-3(4h)-one(195251-91-3)

• Safety Data

  1. Hazard Codes: N/A
  2. Statements: N/A
  3. Safety Statements: N/A
  4. WGK Germany:
  5. RTECS:
  6. HazardClass: N/A
  7. PackingGroup: N/A
  8. Hazardous Substances Data: 195251-91-3(Hazardous Substances Data)

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• 7-tert-Butyl-1 ,5-benzodioxepin-3(4H)-one

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• 2H-1,5-Benzodioxepin-3(4H)-one,7-(1,1-dimethylethyl)-

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195251-91-3 Usage

Check Digit Verification of cas no

The CAS Registry Mumber 195251-91-3 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,9,5,2,5 and 1 respectively; the second part has 2 digits, 9 and 1 respectively.
Calculate Digit Verification of CAS Registry Number 195251-91:
(8*1)+(7*9)+(6*5)+(5*2)+(4*5)+(3*1)+(2*9)+(1*1)=153
153 % 10 = 3
So 195251-91-3 is a valid CAS Registry Number.

InChI:InChI=1/C13H16O3/c1-13(2,3)9-4-5-11-12(6-9)16-8-10(14)7-15-11/h4-6H,7-8H2,1-3H3

195251-91-3SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 19, 2017

Revision Date: Aug 19, 2017

1.Identification

1.1 GHS Product identifier

Product name	7-tert-butyl-1,5-benzodioxepin-3-one

1.2 Other means of identification

Product number	-
Other names	2H-1,5-Benzodioxepin-3(4H)-one,7-(1,1-dimethylethyl)

1.3 Recommended use of the chemical and restrictions on use

Identified uses	For industry use only.
Uses advised against	no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number	-
Service hours	Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:195251-91-3 SDS

195251-91-3Upstream product

• 98-29-3 4-tert-Butylcatechol 
• 534-07-6 1,3-Dichloroacetone 
• 944558-51-4 2,2'-{[4-(tert-butyl)-1,2-phenylene]bis(oxy)}bis[acetic acid] dimethyl ester 
• 944558-71-8 7-(tert-butyl)-3,4-dihydro-3-[(tetrahydro-2H-pyran-2-yl)oxy]-2H-1,5-benzodioxepine 

195251-91-3Downstream Products

195251-91-3Relevant articles and documents

Structure-activity relationship in the domain of odorants having marine notes

Gaudin, Jean-Marc,Nikolaenko, Olga,De Saint Laumer, Jean-Yves,Winter, Beat,Blanc, Pierre-Alain

, p. 1245 - 1265 (2008/02/07)

We synthesized or re-synthesized a large series of 2H-1,5-benzodioxepin- 3(4H)-ones 9 (Scheme 1), 4,5-dihydro-1-benzoxepin-3(2H)-ones 10 (Schemes 3 and 4) and 5,6,8,9-tetrahydro-7H-benzocyclohepten-7-ones 11 (Schemes 5 and 6), since the lead compound for the olfactory note of perfumes based on marine accords is a well-known benzodioxepinone named Calone 1951 (9b). We meticulously described the odor profile of each synthesized compound and discussed relevant structure-odor relationships (Tables 1-3). In particular, we revealed a correlation between the conformation of the seven-membered ring and the activities of these compounds (Table 4 and Fig. 3). We also clarified the effect of the position and the size of the alkyl substituent at the aromatic ring.

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