hexadecane
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IUPAC name :hexadecane
InChI :InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
InChIKey :DCAYPVUWAIABOU-UHFFFAOYAR
SMILES :CCCCCCCCCCCCCCCC
cas number :544-76-3
(EINECS) number :208-878-9
beilstein number :1736592
fl. number :01.072
molar refractivity :76.17 ± 0.3 cm3
parachor :668.7 ± 4.0 cm3
index of refraction :1.433 ± 0.02
surface tension :27.2 ± 3.0 dyne/cm
density :0.773 ± 0.06 g/cm3
polarizability :30.19 ± 0.5 10-24cm3
XlogP : 7.80
molecular weight : 226.4411600 (IUPAC)
formula :C16 H34
BioActivity Analysis :73234
pherobase floral:view
NMR Predictor :Predict
 
 
export tariff code :2901.10.5000
fda reg :unspecified
Suppliers :
Penta :hexadecane
Vigon :Hexadecane
99%
Odor:  MILD WAXY
organoleptics :
properties :
assay : 96.00 to 100.00 %   
Food Chemicals Codex Listed :No
specific gravity :0.77300 @ 25.00 °C.
melting point : 18.00 to 20.00 °C. @ 760.00 mm Hg
boiling point : 286.00 to 287.00 °C. @ 760.00 mm Hg
vapor pressure :0.00143 mm/Hg @ 25.00 °C.
vapor density :7.8 ( Air = 1 )
flash point : 275.00  °F.  TCC  ( 135.00 °C. )
logP (o/w) : 8.25
safety :
most important hazard(s) :Xi - Irritant
  R 38 - Irritating to skin.
S 02 - Keep out of the reach of children.
S 24 - Avoid contact with skin.
S 36/37 - Wear suitable protective clothing and gloves.
Oral Toxicity(LD50) : 
  Not determined
Dermal Toxicity(LD50) : 
  Not determined
Inhalation Toxicity(LC50) : 
  Not determined
 
safety in use :
Category :fragrance agents
 
recommendation for hexadecane flavor usage levels up to :
 not for flavor use.
safety references :
EPI System :view
NLM Hazardous Substances Data Bank :search
Chemical Carcinogenesis Research Information System :Search
Cancer Citations :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
NLM Developmental and Reproductive Toxicity :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
 
WGK Germany :3
 
 
 
 
hexadecane
(EINECS) number :208-878-9
RTECS :ML9200000 for cas# 544-76-3
chemidplus :000544763
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :544-76-3
dtp/nci :7334
references :
 
hexadecane
fl. number :01.072
NIST Chemistry WebBook :1125617063
pubchem :154310
Flavornet :544-76-3
Cosmetics :
Cosmetic uses : perfuming agents
other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
synonyms :
 cetane
N-cetane
N-hexadecane
soluble in :
 alcohol
 water, 0.0009 mg/L @ 25C
insoluble in :
 water
natural occurrence in :    note
data pageboronia absolute @ 0.04% S
data pagecarnation absolute @ 0.05% S
data pagedialium guineense wild.fruit oil france @ 6.30% S
data pagegrapefruit oil c.p. russia @ 0.01% S
data pagegrapefruit oil c.p. russia @ 0.01% S
data pageherniaria incana lam. oil greece @ 0.30% S
data pagejasmin absolute china @ 0.13% S
data pageketaki flower oil india @ 0.20% S
data pagelavender oil france @ 0.10% S
data pagenarcissus absolute @ 0.03% S
data pagethyme oil red CO2 extract @ 0.10% S
data pageulva rigida oil greece @ 2.00% S
data pagewitch hazel leaf oil @ 0.07% S

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