alpha-calacorene 21391-99-1

alpha-calacorene

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IUPAC name :

4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene

InChI :

InChI=1/C15H20/c1-10(2)13-8-6-12(4)14-7-5-11(3)9-15(13)14/h5-7,9-10,13H,8H2,1-4H3

InChIKey :

CUUMXRBKJIDIAY-UHFFFAOYAM

SMILES :

CC1=CCC(C2=C1C=CC(=C2)C)C(C)C

cas number :	21391-99-1
molar refractivity :	66.03 ± 0.3 cm3
parachor :	510.9 ± 6.0 cm3
index of refraction :	1.523 ± 0.02
surface tension :	31.3 ± 3.0 dyne/cm
density :	0.927 ± 0.06 g/cm3
polarizability :	26.17 ± 0.5 10-24cm3
XlogP :	5.70
XlogP3-AA :	4.40
molecular weight :	200.3193000 (IUPAC)
formula :	C15 H20
NMR Predictor :	Predict

export tariff code :

unspecified

fda reg :

unspecified

Suppliers :

Nanjing :

alpha-calacorene

organoleptics :

odor strength :

medium

odor description :
at 100.00 %.

woody

properties :

appearence :

colorless to pale yellow clear liquid

assay :

96.00 to 100.00 %

Food Chemicals Codex Listed :

boiling point :

289.00 to 290.00 °C. @ 760.00 mm Hg

flash point :

259.00 °F. TCC ( 126.11 °C. )

logP (o/w) :

5.85

safety :

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

recommendation for alpha-calacorene usage levels up to :

5.0000 % in the fragrance concentrate.

safety references :

EPI System :

view

4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene

chemidplus :

21391-99-1

EPA Substance Registry Services :

21391-99-1

references :

4,7-dimethyl-1-propan-2-yl-1,2-dihydronaphthalene

NIST Chemistry WebBook :

3830946220

pubchem :

11079267

other :

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
1,2-	dihydro-4,7-dimethyl-1-(1-methyl ethyl) naphthalene
3,4-	dihydrocadalene
4,7-	dimethyl-1-propan-2-yl-1,2-dihydronaphthalene
soluble in :
	alcohol
insoluble in :
	water
natural occurrence in :
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data page	calamus rhizome oil @ 1.30%
data page	calamus root oil @ 0.68%
data page	cascarilla bark oil @ 0.96%
data page	cedarwood oil lebanon @ >0.10%
data page	cedrela wood oil @ 0.12%
data page	cistus oil @ 0.6%
data page	geranium rose-scented oil (pelargonium spp.) cuba @ 0.30%
data page	guava fruit oil reunion @ 0.30%
data page	guava leaf oil cuba @ 0.10%
	hop
data page	labdanum oil @ 0.31%
data page	laurel leaf oil turkey @ 0.10%
data page	laurel leaf oil turkey @ 1.50%
data page	mangrove bark red oil cuba @ 0.10%
data page	pennyroyal oil cuba @ 0.09%
data page	pepper tree berry oil @ 0.26%
data page	phoebe oil brazil @ 1.06%
data page	pimenta leaf oil @ 1.23%
	pine
data page	pteronia oil @ 0.70%
data page	sugandha kokila berry oil @ 0.10%
	vetiver

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