EU/US Properties Organoleptics Cosmetics Suppliers Safety Safety in use Safety references References Other Blenders Uses Occurrence Synonyms Articles Notes
 

orris butenone
iritone (IFF)

Supplier Sponsors

Name:(E)-4-(2,4,6-trimethyl-1-cyclohex-3-enyl)but-3-en-2-one
CAS Number: 67801-38-1Picture of molecule3D/inchi
ECHA EINECS - REACH Pre-Reg:267-158-2
FDA UNII:67GL43KSFC
Nikkaji Web:J70.251J
Beilstein Number:3243121
XlogP3-AA:2.70 (est)
Molecular Weight:192.30160000
Formula:C13 H20 O
NMR Predictor:Predict (works with chrome or firefox)
Category:fragrance agents
 
US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:
Google Scholar:Search
Google Books:Search
Google Scholar: with word "volatile"Search
Google Scholar: with word "flavor"Search
Google Scholar: with word "odor"Search
Perfumer and Flavorist:Search
Google Patents:Search
US Patents:Search
EU Patents:Search
Pubchem Patents:Search
PubMed:Search
NCBI:Search
 
Physical Properties:
Appearance:pale yellow clear liquid (est)
Assay: 90.00 to 100.00 sum of isomers
Food Chemicals Codex Listed: No
Specific Gravity:0.91500 to 0.92500 @ 25.00 °C.
Pounds per Gallon - (est).: 7.614 to 7.697
Specific Gravity:0.91600 to 0.92600 @ 20.00 °C.
Pounds per Gallon - est.: 7.631 to 7.714
Refractive Index:1.49200 to 1.49600 @ 20.00 °C.
Boiling Point: 276.00 to 277.00 °C. @ 760.00 mm Hg
Vapor Pressure:0.005000 mmHg @ 25.00 °C. (est)
Flash Point:> 212.00 °F. TCC ( > 100.00 °C. )
logP (o/w): 3.642 (est)
Soluble in:
 alcohol
 water, 11.06 mg/L @ 25 °C (est)
Insoluble in:
 water
 
Organoleptic Properties:
Odor Type: floral
Odor Strength:medium ,
recommend smelling in a 10.00 % solution or less
floral orris violet woody
Odor Description:at 10.00 % in dipropylene glycol. velvety floral orris violet ionone woody
Odor and/or flavor descriptions from others (if found).
 
Cosmetic Information:
CosIng:cosmetic data
Cosmetic Uses: perfuming agents
 
Suppliers:
BOC Sciences
For experimental / research use only.
Iritone
 
Safety Information:
 
Hazards identification
 
Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements
 
Pictogram
 
Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
oral-rat LD50 5200 mg/kg
Food and Chemical Toxicology. Vol. 30, Pg. 131S, 1992.

Dermal Toxicity:
skin-rabbit LD50 > 5000 mg/kg
Food and Chemical Toxicology. Vol. 30, Pg. 131S, 1992.

Inhalation Toxicity:
Not determined
 
Safety in Use Information:
Category:
fragrance agents
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
maximum skin levels for fine fragrances:
  0.0070 % and are based on the assumption that the fragrance mixture is used at 20% in a consumer product (IFRA Use Level Survey). (IFRA, 2002)
Recommendation for orris butenone usage levels up to:
  0.2000 % in the fragrance concentrate.
use level in formulae for use in cosmetics:
  0.0450 %
Dermal Systemic Exposure in Cosmetic Products:
 0.0011 mg/kg/day (IFRA, 2002)
 
Recommendation for orris butenone flavor usage levels up to:
 not for flavor use.
 
Safety References:
EPI System: View
EPA Substance Registry Services (TSCA):67801-38-1
EPA ACToR:Toxicology Data
EPA Substance Registry Services (SRS):Registry
Laboratory Chemical Safety Summary :6285057
National Institute of Allergy and Infectious Diseases:Data
WGK Germany:2
(E)-4-(2,4,6-trimethyl-1-cyclohex-3-enyl)but-3-en-2-one
Chemidplus:0067801381
 
References:
 (E)-4-(2,4,6-trimethyl-1-cyclohex-3-enyl)but-3-en-2-one
NIST Chemistry WebBook:Search Inchi
Canada Domestic Sub. List:67801-38-1
Pubchem (cid):6285057
Pubchem (sid):135063665
 
Other Information:
(IUPAC):Atomic Weights of the Elements 2011 (pdf)
Videos:The Periodic Table of Videos
tgsc:Atomic Weights use for this web site
(IUPAC):Periodic Table of the Elements
HMDB (The Human Metabolome Database):Search
ChemSpider:View
 
Potential Blenders and core components note
For Odor
aldehydic
nonanal (aldehyde C-9)
FL/FR
animal
methyl (E)-2-octenoate
FL/FR
citrus
citronellone
FR
earthy
amyl octanoate
FL/FR
floral
boronia absolute
FL/FR
4-tert-
butyl cyclohexane carboxaldehyde
FR
cassie absolute
FL/FR
4-
cyclohexyl cyclohexanone
FR
dimethyl alpha-ionone
FR
4-
dimethyl ionone
FR
alpha-
ionol
FL/FR
beta-
ionone
FL/FR
alpha-
ionone
FL/FR
(E)-beta-
ionone
FL/FR
ionone mixed isomers
FL/FR
alpha-
ionyl acetate
FR
iris specialty
FR
alpha-
irone
FL/FR
linaloe wood oil mexico
FL/FR
linalool oxide
FL/FR
N-
methyl ionone
FR
beta-iso
methyl ionone
FL/FR
alpha-iso
methyl ionone (50% min.)
FL/FR
alpha-iso
methyl ionone (60% min.)
FL/FR
alpha-iso
methyl ionone (70% min.)
FL/FR
alpha-iso
methyl ionone (80% min.)
FL/FR
alpha-iso
methyl ionone (90% min.)
FL/FR
methyl ionyl acetate
FL/FR
muguet carbinol
FL/FR
bitter
orangeflower concrete morocco
FR
orris pyridine 25% IPM
FR
orris rhizome absolute (iris germanica)
FL/FR
orris rhizome absolute (iris pallida)
FL/FR
orris rhizome absolute replacer
FR
orris rhizome oil (iris germanica)
FL/FR
orris rhizome resinoid (iris pallida)
FL/FR
petitgrain cedrat oil
FL/FR
rose concrete (rosa centifolia)
FR
styralyl formate
FL/FR
tetrahydroionol
FR
violet flower absolute
FL/FR
fruity
beta-
ionone epoxide
FL/FR
tropical ionone
FL/FR
2-
undecanone
FL/FR
green
(Z)-3-
hexen-1-yl (Z)-3-hexenoate
FL/FR
melon nonenoate
FL/FR
methyl heptine carbonate
FL/FR
(E,Z)-2,6-
nonadien-1-ol
FL/FR
(E,Z)-2,6-
nonadienal
FL/FR
2-
nonene nitrile
FR
2-
nonyn-1-al dimethyl acetal
FR
violet decenol
FR
violet leaf concrete
FR
violet nitrile
FR
herbal
freesia heptanol
FL/FR
nonisyl acetate
FR
melon
(Z)-6-
nonenal
FL/FR
orris
iso
eugenyl formate
FL/FR
2(1)-
orris butanal
FL/FR
orris capronate
FL/FR
powdery
dimethyl ionone
FR
alpha-
methyl ionone
FL/FR
(E)-alpha-
methyl ionone (44-50%)
FL/FR
(E)-alpha-
methyl ionone (50-60%)
FL/FR
(E)-alpha-
methyl ionone (74-80%)
FL/FR
tobacco
veltonal (Bedoukian)
FR
waxy
ethyl myristate
FL/FR
myristyl alcohol
FL/FR
woody
diethyl dimethyl-2-cyclohexenone
FR
dihydro-beta-ionone
FL/FR
1-(5',5',6'-
trimethyl bicyclo(2.2.1)hept-2'-yl) propan-2-one
FR
(Z)-
woody amylene
FR
For Flavor
No flavor group found for these
amyl octanoate
FL/FR
iso
eugenyl formate
FL/FR
beta-
ionone epoxide
FL/FR
ionone mixed isomers
FL/FR
linaloe wood oil mexico
FL/FR
beta-iso
methyl ionone
FL/FR
(E)-alpha-
methyl ionone (44-50%)
FL/FR
(E)-alpha-
methyl ionone (50-60%)
FL/FR
alpha-iso
methyl ionone (60% min.)
FL/FR
myristyl alcohol
FL/FR
2(1)-
orris butanal
FL/FR
styralyl formate
FL/FR
aldehydic
aldehydic
nonanal (aldehyde C-9)
FL/FR
apple
(E,Z)-2,6-
nonadien-1-ol
FL/FR
citrus
freesia heptanol
FL/FR
petitgrain cedrat oil
FL/FR
floral
alpha-
ionone
FL/FR
alpha-iso
methyl ionone (50% min.)
FL/FR
alpha-iso
methyl ionone (70% min.)
FL/FR
(E)-alpha-
methyl ionone (74-80%)
FL/FR
alpha-iso
methyl ionone (80% min.)
FL/FR
alpha-iso
methyl ionone (90% min.)
FL/FR
muguet carbinol
FL/FR
orris rhizome oil (iris germanica)
FL/FR
orris rhizome resinoid (iris pallida)
FL/FR
tropical ionone
FL/FR
violet flower absolute
FL/FR
fruity
boronia absolute
FL/FR
methyl (E)-2-octenoate
FL/FR
alpha-
methyl ionone
FL/FR
green
(Z)-3-
hexen-1-yl (Z)-3-hexenoate
FL/FR
linalool oxide
FL/FR
melon nonenoate
FL/FR
methyl heptine carbonate
FL/FR
(E,Z)-2,6-
nonadienal
FL/FR
(Z)-6-
nonenal
FL/FR
orris
orris capronate
FL/FR
spicy
cassie absolute
FL/FR
sweet
orris rhizome absolute (iris germanica)
FL/FR
orris rhizome absolute (iris pallida)
FL/FR
waxy
ethyl myristate
FL/FR
2-
undecanone
FL/FR
woody
dihydro-beta-ionone
FL/FR
alpha-
ionol
FL/FR
(E)-beta-
ionone
FL/FR
beta-
ionone
FL/FR
alpha-
irone
FL/FR
methyl ionyl acetate
FL/FR
 
Potential Uses:
FRamber
FRfloral
FRmoss
FRoriental
FRviolet
 
Occurrence (nature, food, other):note
 not found in nature
 
Synonyms:
3-buten-2-one, 4-(2,4,6-trimethyl-3-cyclohexen-1-yl)-
3-buten-2-one, 4-(2,4,6-trimethyl-3-cyclohexen-1-yl)-, (3E)-
3-buten-2-one,4-(2,4,6-trimethyl-4-cyclohexen-1-yl)
 iritone (IFF)
 orris butenone
(E)-4-(2,4,6-trimethyl-1-cyclohex-3-enyl)but-3-en-2-one
4-(2,4,6-trimethyl-3-cyclohexen-1-yl)-3-buten-2-one
 trimethyl-3-cyclohexenyl-3-butenone
4-(2,4,6-trimethyl-4-cyclohexen-1-yl)-3-buten-2-one
(3E)-4-(2,4,6-trimethylcyclohex-3-en-1-yl)but-3-en-2-one
 
 
Notes:
None found
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