4-tert-butyl cyclohexane carboxaldehyde

fragrance agents

2D:
3D:
CAS Number:	20691-52-5
ECHA EC Number:	243-974-4
FDA UNII:	Search
Category:	fragrance agents
IUPAC Name:	4-tert-butyl cyclohexane carboxaldehyde
InChI :	InChI=1/C11H20O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h8-10H,4-7H2,1-3H3
Std.InChI:	InChI=1S/C11H20O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h8-10H,4-7H2,1-3H3
InChIKey :	MXGRYXNVQNESIN-UHFFFAOYAO
Std.InChIKey:	MXGRYXNVQNESIN-UHFFFAOYSA-N
SMILES :	CC(C)(C)C1CCC(CC1)C=O
Molar Refractivity :	52.47 ± 0.3 cm3 (est)
Parachor :	442.1 ± 6.0 cm3 (est)
Index of Refraction :	1.497 ± 0.02 (est)
Surface Tension :	36.9 ± 3.0 dyne/cm (est)
Density :	0.938 ± 0.06 g/cm3 (est)
Polarizability :	20.80 ± 0.5 10-24cm3 (est)

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:	colorless to pale yellow clear liquid (est)
Assay:	96.00 to 100.00 sum of isomers
Food Chemicals Codex Listed:	No
Boiling Point:	221.00 to 222.00 °C. @ 760.00 mm Hg
Vapor Pressure:	0.100000 mmHg @ 25.00 °C. (est)
Flash Point:	167.00 °F. TCC ( 75.00 °C. )
logP (o/w):	3.676 (est)
Soluble in:
	alcohol
	water, 30.23 mg/L @ 25 °C (est)
Insoluble in:
	water

Organoleptic Properties:

floral woody

Cosmetic Information:

CosIng:	cosmetic data
Cosmetic Uses:	perfuming agents

Suppliers:

BOC Sciences

For experimental / research use only.

4-tert-Butylcyclohexane-1-carbaldehyde

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:
Not determined
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in Use Information:

Category:
fragrance agents
RIFM Fragrance Material Safety Assessment: Search
IFRA Code of Practice Notification of the 49th Amendment to the IFRA Code of Practice
Recommendation for 4-tert-butyl cyclohexane carboxaldehyde usage levels up to:
	2.0000 % in the fragrance concentrate.

Recommendation for 4-tert-butyl cyclohexane carboxaldehyde flavor usage levels up to:
	not for flavor use.

Safety References:

EPI System: View

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA Substance Registry Services (TSCA):20691-52-5

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :88655

National Institute of Allergy and Infectious Diseases:Data

4-tert-butylcyclohexane-1-carbaldehyde

Chemidplus:0020691525

References:

	4-tert-butylcyclohexane-1-carbaldehyde
NIST Chemistry WebBook:	Search Inchi
Canada Domestic Sub. List:	20691-52-5
Pubchem (cid):	88655
Pubchem (sid):	135046569

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 :

For Odor

No odor group found for these

(E)-beta-

methyl ionone
FL/FR

balsamic

brachyleana hutchinsii wood oil
FR

citrus

bergamot oil bergaptene reduced italy
FL/FR

myrcenyl acetate
FL/FR

earthy

(Z)-

linalool oxide (furanoid)
FL/FR

floral

2',4'-

dimethyl acetophenone
FL/FR

2,4-

dimethyl cyclohexyl methyl acetate
FR

ho wood oil
FR

beta-

ionone
FL/FR

alpha-

ionone
FL/FR

(E)-beta-

ionone
FL/FR

alpha-

irone
FL/FR

linaloe wood oil mexico
FL/FR

laevo-

linalool
FL/FR

linalool oxide
FL/FR

beta-iso

methyl ionone
FL/FR

alpha-iso

methyl ionone (50% min.)
FL/FR

orris rhizome absolute (iris pallida)
FL/FR

petitgrain cedrat oil
FL/FR

styralyl formate
FL/FR

vetiver pentanone
FR

fruity

iso

butyl furyl propionate
FL/FR

tropical ionone
FL/FR

green

iso

green methanoindene
FR

(E)-2-

hexen-1-yl salicylate
FR

herbal

freesia heptanol
FL/FR

immortelle flower oil
FL/FR

orris

beta-

methyl ionone
FL/FR

powdery

(E)-alpha-

methyl ionone (50-60%)
FL/FR

spicy

spicy carbonate
FR

woody

dihydro-beta-ionol
FL/FR

patchouli ethanone
FR

sandal octanol
FR

(Z)-

woody amylene
FR

For Flavor

No flavor group found for these

dihydro-beta-ionol
FL/FR

2',4'-

dimethyl acetophenone
FL/FR

linaloe wood oil mexico
FL/FR

(Z)-

linalool oxide (furanoid)
FL/FR

(E)-beta-

methyl ionone
FL/FR

beta-iso

methyl ionone
FL/FR

(E)-alpha-

methyl ionone (50-60%)
FL/FR

styralyl formate
FL/FR

iso

butyl furyl propionate
FL/FR

citrus

bergamot oil bergaptene reduced italy
FL/FR

freesia heptanol
FL/FR

laevo-

linalool
FL/FR

myrcenyl acetate
FL/FR

petitgrain cedrat oil
FL/FR

floral

alpha-

ionone
FL/FR

beta-

methyl ionone
FL/FR

alpha-iso

methyl ionone (50% min.)
FL/FR

tropical ionone
FL/FR

green

linalool oxide
FL/FR

herbal

immortelle flower oil
FL/FR

sweet

orris rhizome absolute (iris pallida)
FL/FR

woody

(E)-beta-

ionone
FL/FR

beta-

ionone
FL/FR

alpha-

irone
FL/FR

Potential Uses:

FR	acacia
FR	currant black currant
FR	floral
FR	woody

Occurrence (nature, food, other):

not found in nature

Synonyms:

4-tert-	butyl cyclohexane carbaldehyde
4-tert-	butyl-cyclohexanecarboxaldehyde
4-tert-	butylcyclohexane-1-carbaldehyde
4-tert-	butylcyclohexanecarbaldehyde
	cyclohexanecarboxaldehyde, 4-(1,1-dimethylethyl)-
4-(1,1-	dimethyl ethyl) cyclohexane carboxaldehyde
4-(1,1-	dimethylethyl) cyclohexane carboxaldehyde
	racinal

Articles:

None found yet. Try the PubMed Search.

CONTENTS

EU/US Properties Organoleptic EU/US Suppliers Safety Safety in use Safety reference References Other Blenders Uses Occurrence Synonyms Articles