abietic acid
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IUPAC name :(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
InChI :InChI=1/C20H30O2/c1-13(2)14-6-8-16-15(12-14)7-9-17-19(16,3)10-5-11-20(17,4)18(21)22/h7,12-13,16-17H,5-6,8-11H2,1-4H3,(H,21,22)/t16-,17+,19+,20+/m0/s1
InChIKey :RSWGJHLUYNHPMX-UHFFFAOYAL
SMILES :CC(C)C1=CC2=CC[C@@H]3[C@@]([C@H]2CC1)(CCC[C@@]3(C)C(=O)O)C
cas number :514-10-3
(EINECS) number :208-178-3
beilstein number :2221451
molar refractivity :89.48 ± 0.4 cm3
parachor :719.0 ± 6.0 cm3
index of refraction :1.541 ± 0.03
surface tension :40.7 ± 5.0 dyne/cm
density :1.06 ± 0.1 g/cm3
polarizability :35.47 ± 0.5 10-24cm3
XlogP : 4.40
XlogP3-AA : 4.80
molecular weight : 302.4510000 (IUPAC)
formula :C20 H30 O2
BioActivity Analysis :86409
NMR Predictor :Predict
 
 
export tariff code :2916.20.0000
fda reg :175.105

Suppliers :
Nanjing :Abietic Acid
Penta :abietic acid
Pfaltz & Bauer :Abietic acid
Tech. Grade
Sigma-Aldrich-Fluka :Abietic acid
technical, ~75% (GC)
TCI AMERICA :Abietic Acid
>70.0%(GC)

organoleptics :

properties :
appearence :colorless to yellow crystalline powder
assay : 97.00 to 100.00 %   
Food Chemicals Codex Listed :No
melting point : 139.00 to 142.00 °C. @ 760.00 mm Hg
boiling point : 434.00 to 437.00 °C. @ 760.00 mm Hg
boiling point : 250.00 °C. @ 9.00 mm Hg
flash point : 406.00  °F.  TCC  ( 207.78 °C. )
logP (o/w) : 6.46
shelf life : 36.00 month(s) or longer if stored properly.
storage :store in cool, dry place in tightly sealed containers, protected from heat and light.

safety :
most important hazard(s) :Xi N - Irritant, Dangerous for the environment.
  R 36/37/38 - Irritating to eyes, respiratory system, and skin.
R 50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.
S 26 - In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S 37/39 - Wear suitable gloves and eye/face protection.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
Oral Toxicity(LD50) :
  intravenous-Mouse    180.00  mg/kg

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

safety in use :
 
recommendation for abietic acid usage levels up to :
 not for fragrance use.
recommendation for abietic acid usage levels up to :
 not for flavor use.

safety references :
EPI System :view
Chemical Carcinogenesis Research Information System :Search
Cancer Citations :Search
Toxicology Citations :Search
Env. Mutagen Info. Center :Search
Canada Domestic Sub. List :Yes
EPA Chem. Sub. Inventory : Yes
WISER :UN 3077
 
WGK Germany :3
 
 
 
 (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
(EINECS) number :208-178-3
RTECS :TP8580000 for 514-10-3
chemidplus :000514103
EPA/NOAA CAMEO :hazardous materials
EPA Substance Registry Services :514-10-3
dtp/nci :25149

references :
 (1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
NIST Chemistry WebBook :514103
pubchem :153856

Cosmetics :
Cosmetic uses : emulsion stabilisers
surfactants

other :
CosIng :cosmetic data
VCF-Online: VCF Volatile Compounds in Food
FDA Everything Added to Food in the United States (EAFUS)View
synonyms :
7,13-abietadien-18-oic acid
laevo-abietic acid
(1R,4aR,4bR,10aR)-1,2,3,4,4a,4b,5,6,10,10a-decahydro-1,4a-dimethyl-7-(1-methyl ethyl)-1-phenanthrene carboxylic acid
(1R,4aR,4bR,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,4b,5,6,10,10a-octahydrophenanthrene-1-carboxylic acid
13-isopropyl podocarpa-7,13-dien-15-oic acid
 sylvic acid

soluble in :
 alcohol
 water, 48.4 mg/L @ 20C

insoluble in :
 water

(odor and/or flavor) used in :
 antioxidants
 cardiovascular agents
 emulsion stabilisers
 fibrin modulating agents
 fibrinolytic agents
 free radical scavengers
 hematologic agents
 surfactants

natural occurrence in :
found in nature



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