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1,3-Benzodioxole, 2-hexyl-2-methyl-

HCID 96381
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Basic information

CAS
68298-48-6
Standard SMILES
CCCCCCC1(C)Oc2ccccc2O1
InChIKey
QFMCXXKXMZKMLW-UHFFFAOYSA-N
Molecular formula
C14H20O2
Average molar mass
220.31 g/mol
Monoisotopic mass
220.14632988

Names & identifiers

Preferred name
1,3-Benzodioxole, 2-hexyl-2-methyl-
IUPAC
2-hexyl-2-methyl-1,3-benzodioxole
English name
2-hexyl-2-methyl-1,3-benzodioxole
Molecular formula
C14H20O2
Molecular weight
220.31

Names & synonyms

2-Hexyl-2-methyl-1,3-benzodioxole1,3-Benzodioxole, 2-hexyl-2-methyl-68298-48-6C375NB9ZMJEINECS 269-572-9NSC-71500AI3-14236DTXSID9071391NSC 71500RefChem:72469DTXCID9045843269-572-9
Show more names
Pyrocatechin methyl hexyl ketal2-Methyl-2-hexyl-1,3-benzodioxole
Catechol, methyl hexyl ketalNSC715002-hexyl-2-methyl-2H-1,3-benzodioxoleUNII-C375NB9ZMJNCIOpen2_003392QFMCXXKXMZKMLW-UHFFFAOYSA-NNS00036524

Database identifiers

CAS
68298-48-6
PubChem CID
96381
DTXSID
DTXSID9071391
UNII
C375NB9ZMJ
EC Number
269-572-9
Nikkaji
J289.152B

Properties

Computed structural properties

XLogP
4.9
Topological polar surface area
18.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
5
Heavy atoms
16
Formal charge
0
Complexity
201

Physicochemical properties

solubility
Practically insoluble in water, soluble in alcohol and oils
color
Colorless oily liquid
Odor
Sweet-floral, herbaceous, Jasmin-like odor of good tenacity
LogP
5.164 · 5.164 (est)
EWG's Food Scores
1 · 1
FDA UNII
375 NB9ZMJ · C375NB9ZMJ
EPA Substance Registry System
1 · 1,3-Benzodioxole, 2-hexyl-2-methyl- (68298-48-6)
TSCA
TSCA listed

Safety & regulation

Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.

Hazard information

Regulatory InformationChemical: 1,3-Benzodioxole, 2-hexyl-2-methyl-

Safety data

tsca
TSCA listed

Chemistry & industry

Uses & manufacturing

General Manufacturing Information1,3-Benzodioxole, 2-hexyl-2-methyl-: ACTIVE
Applications · 1 item

General DescriptionThis ketal, one of many ketals developed from Catechol since the 1930s when a few of these new materials were marketed under trade names, has remained on the shelf in many perfume laboratories. Its odor offers an excellent extender to the odor of Amylcinnamic aldehyde in that it is more floral, less tenacious, less oily, but equally versatile and adjusts well to many floral fragrance types. If it were manufactured on a large scale, its price could undoubtedly be brought down within the attractive limits for use in everyday perfumery. It blends also well with Amylsalicylate, Hydroxycitronellal, Heliotropine, Linalool, etc and it is stable in mild alkali. It is produced from Catechol and Methyl hexyl ketone by condensation.

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