(3alpha,5alpha)-androst-16-en-3-ol
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IUPAC name :(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
InChI :InChI=1/C19H30O/c1-18-9-3-4-16(18)15-6-5-13-12-14(20)7-11-19(13,2)17(15)8-10-18/h3,9,13-17,20H,4-8,10-12H2,1-2H3/t13-,14+,15-,16-,17-,18-,19-/m0/s1
InChIKey :KRVXMNNRSSQZJP-PHFHYRSDBF
SMILES :C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CC[C@@H]4[C@@]3(CC[C@H](C4)O)C
cas number :1153-51-1
(EINECS) number :214-573-1
molar refractivity :82.96 ± 0.3 cm3
parachor :669.8 ± 4.0 cm3
index of refraction :1.540 ± 0.02
surface tension :41.1 ± 3.0 dyne/cm
density :1.037 ± 0.06 g/cm3
polarizability :32.89 ± 0.5 10-24cm3
XlogP : 5.20
XlogP3-AA : 5.30
molecular weight : 274.4409000 (IUPAC)
formula :C19 H30 O
NMR Predictor :Predict
 
 
export tariff code :unspecified
fda reg :unspecified

Suppliers :
Nanjing :5a-androst-16-en-3a-ol
orders in chinese.
SAFC Global® :5alpha-Androst-16-en-3alpha-ol
≥98%

organoleptics :
odor type :musk
odor strength :medium
odor description:
at 100.00 %.  
animal musk natural

properties :
appearence :white powder
assay : 98.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 141.00 to 143.00 °C. @ 760.00 mm Hg
flash point :> 212.00  °F.  TCC  ( > 100.00 °C. )
logP (o/w) : 4.90

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

safety in use :
Category :fragrance agents
 
recommendation for (3alpha,5alpha)-androst-16-en-3-ol fragrance usage levels up to :
  1.0000 % in the fragrance concentrate.
recommendation for (3alpha,5alpha)-androst-16-en-3-ol flavor usage levels up to :
 not for flavor use.

safety references :
EPI System :view
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
(EINECS) number :214-573-1
chemidplus :001153511
EPA Substance Registry Services :1153-51-1
dtp/nci :71076

references :
 
(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
pubchem :679431

other :
VCF-Online: VCF Volatile Compounds in Food
synonyms :
5alpha-androst-16-en-3,alpha-ol
alpha-delta-16-androsten-3-ol
(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol
(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
3alpha-hydroxyandrost-16-ene

soluble in :
 alcohol

insoluble in :
 water

potential blenders :    note
 amber furanFR
 ambergris naphtholFL/FR
 ambrinolFR
alpha-ambrinolFL/FR
 amyl phenyl acetateFL/FR
isoamyl phenyl acetateFL/FR
 animal carbolactoneFR
isobutyl quinolineFR
isobutyl quinolineFR
 castoreum absoluteFL/FR
 civet absoluteFL/FR
 civet decenoneFL/FR
 costus valerolactoneFR
para-cresyl acetateFL/FR
para-cresyl caprylateFL/FR
para-cresyl isobutyrateFL/FR
para-cresyl isovalerateFL/FR
para-cresyl phenyl acetateFL/FR
2,6-dimethoxy-4-vinyl phenolFL
 ethyl 3-(furfuryl thio) propionateFL
 ethylene dodecanoateFR
 guaiyl butyrateFR
 indolallFR
 indoleFL/FR
 indoletalFR
 juniper lactoneFL/FR
delta-juniper lactoneFL/FR
 linalyl hexanoateFL/FR
 marine pyridineFR
4-methyl cyclohexanoneFL
para-methyl tetrahydroquinolineFL/FR
3-methyl valeric acidFL
delta-muscenoneFR
 muscogeneFR
dextro,laevo-musconeFL/FR
normusconeFR
 musk dimethyl indaneFL/FR
 musk lactoneFR
 musk nonaneFR
 musk pentaneFR
(Z)-oleyl alcoholCS
 opoponax oilFL/FR
 opoponax resinoidFR
omega-pentadecalactoneFL/FR
 petitgrain heptaneFR
 piperidineFL/FR
 piperineFL/FR
 propyl valerateFL/FR
 pyrrolidineFL
 skatoleFL/FR
 spikenard oilFL/FR
1-oxaspiro-4,7-dodecaneFR
2,5,9-trimethyl-4,9-decadien-1-alFR
 valerian root oilFL/FR
 valerian root oil chinaFL/FR
 valerian root oil CO2 extract chinaFL/FR

potential uses :
 amber
 animal
 musk

natural occurrence in :    note
 swine testes  

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