patchouli alcohol
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InChI :InChI=1/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3
InChIKey :GGHMUJBZYLPWFD-UHFFFAOYAD
SMILES :CC1CCC2(C(C3CCC2(C1C3)C)(C)C)O
cas number :5986-55-0
(EINECS) number :227-807-2
beilstein number :2553847
fl. number :02.199
molar refractivity :66.96 ± 0.3 cm3
parachor :552.5 ± 4.0 cm3
index of refraction :1.514 ± 0.02
surface tension :38.3 ± 3.0 dyne/cm
density :1.001 ± 0.06 g/cm3
polarizability :26.54 ± 0.5 10-24cm3
XlogP : 4.30
molecular weight : 222.3663400 (IUPAC)
formula :C15 H26 O
NMR Predictor :Predict
 

 
InChI :InChI=1/C15H26O/c1-10-5-8-15(16)13(2,3)11-6-7-14(15,4)12(10)9-11/h10-12,16H,5-9H2,1-4H3/t10-,11+,12+,14-,15+/m0/s1
InChIKey :GGHMUJBZYLPWFD-SIJPQNPEBY
SMILES :C[C@H]1CC[C@]2(C([C@@H]3CC[C@]2([C@@H]1C3)C)(C)C)O
cas number :1366-08-1
beilstein number :2553847
fl. number :02.199
molar refractivity :66.96 ± 0.3 cm3
parachor :552.5 ± 4.0 cm3
index of refraction :1.514 ± 0.02
surface tension :38.3 ± 3.0 dyne/cm
density :1.001 ± 0.06 g/cm3
polarizability :26.54 ± 0.5 10-24cm3
XlogP : 4.30
molecular weight : 222.3663400 (IUPAC)
formula :C15 H26 O
NMR Predictor :Predict
 

 
export tariff code :unspecified
fda reg :unspecified

organoleptics :
odor strength :low
odor description:
at 100.00 %.  
patchouli earthy camphor powdery

properties :
appearence :colorless to pale yellow crystalline solid
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
refractive index :1.52450 @ 20.00 °C.
melting point : 55.00 to 58.00 °C. @ 760.00 mm Hg
boiling point : 140.00 °C. @ 8.00 mm Hg
boiling point : 287.00 to 288.00 °C. @ 760.00 mm Hg
flash point : 215.00  °F.  TCC  ( 101.67 °C. )
logP (o/w) : 3.98

safety :
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 

safety in use :
Category :fragrance agents
 
maximum skin levels for fine fragrances :
  0.0200 %   and are based on the assumption that the fragrance mixture is used at 20% in a consumer product (IFRA Use Level Survey).  (IFRA, 2004)
recommendation for patchouli alcohol fragrance usage levels up to :
  40.0000 % in the fragrance concentrate.
use level in formulae for use in cosmetics :
  0.1100 %
dermal systemic exposure in cosmetic products :
 0.0028 mg/kg/day  (IFRA, 2004)
recommendation for patchouli alcohol flavor usage levels up to :
 not for flavor use.

safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
 
 
(EINECS) number :227-807-2
chemidplus :005986550
EPA Substance Registry Services :5986-55-0
 
 
chemidplus :1366-08-1
EPA Substance Registry Services :1366-08-1

references :
Leffingwell :chirality
fl. number :02.199
NIST Chemistry WebBook :5986550
pubchem :3881601
fl. number :02.199
pubchem :36411565

Cosmetics :
Cosmetic uses : perfuming agents

other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
(1R-(1alpha,4beta, 4aalpha,6beta,8aalpha))-octahydro-4,8a,9,9-tetramethyl-1,6-methano-1(2H)-naphthol
 octahydrotetramethyl methano-1-naphthol
 patchouli alcohol
 patchouli camphor
 patchoulol
(-)-patchoulol

soluble in :
 alcohol
 water, 42.87 mg/L @ 25C

insoluble in :
 water

potential uses :
 amber
 balsam
 floral
 herbal
 moss
 patchouli
 woody

natural occurrence in :    note
 patchouli oil S
data pagepatchouli oil @ 33.74% S
data pagepatchouli oil china @ 31.86% S
data pagespikenard oil @ 6.00% S

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