pentadecane 629-62-9

pentadecane

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IUPAC name :

pentadecane

InChI :

InChI=1/C15H32/c1-3-5-7-9-11-13-15-14-12-10-8-6-4-2/h3-15H2,1-2H3

InChIKey :

YCOZIPAWZNQLMR-UHFFFAOYAP

SMILES :

CCCCCCCCCCCCCCC

cas number :	629-62-9
(EINECS) number :	211-098-1
beilstein number :	1698194
fl. number :	01.054
molar refractivity :	71.54 ± 0.3 cm3
parachor :	628.9 ± 4.0 cm3
index of refraction :	1.431 ± 0.02
surface tension :	26.9 ± 3.0 dyne/cm
density :	0.769 ± 0.06 g/cm3
polarizability :	28.36 ± 0.5 10-24cm3
XlogP :	7.20
molecular weight :	212.4145800 (IUPAC)
formula :	C15 H32
BioActivity Analysis :	444265
NMR Predictor :	Predict

export tariff code :

2901.10.5000

fda reg :

unspecified

Suppliers :

Sigma-Aldrich-Aldrich :

Pentadecane
≥99%

Vigon :

Pentadecane
99%
Odor: MILD WAXY

organoleptics :

odor strength :

low

odor description :
at 100.00 %.

waxy

properties :

appearence :

colorless clear liquid

assay :

95.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.76500 to 0.77100 @ 25.00 °C.

pounds per gallon - calc. :

6.366 to 6.415

refractive index :

1.42800 to 1.43400 @ 20.00 °C.

melting point :

8.00 to 10.00 °C. @ 760.00 mm Hg

boiling point :

270.00 to 271.00 °C. @ 760.00 mm Hg

vapor pressure :

0.00343 mm/Hg @ 25.00 °C.

vapor density :

7.3 ( Air = 1 )

flash point :

270.00 °F. TCC ( 132.22 °C. )

logP (o/w) :

7.71

shelf life :

24.00 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) :

None - None found.

S 02 - Keep out of the reach of children.
S 24/25 - Avoid contact with skin and eyes.

Oral Toxicity(LD50) :

intravenous-Mouse 3494.00 mg/kg
Journal of Pharmaceutical Sciences. Vol. 67, Pg. 566, 1978.

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

Maximised Survey-derived Daily Intakes (MSDI-EU) :

0.61 (μg/capita/day)

modified Theoretical Added Maximum Daily Intake (mTAMDI) :

3700 (μg/person/day)

Threshold of concern :

1800 (μg/person/day)

Structure Class :

recommendation for pentadecane usage levels up to :

10.0000 % in the fragrance concentrate.

Food categories according to Commission Regulation EC No. 1565/2000 (EC, 2000) in FGE.06 (EFFA, 2002a). According to the Industry the "normal" use is defined as the average of reported usages and "maximum use" is defined as the 95th percentile of reported usages (EFFA, 2002i).

Note : mg/kg = 0.001/1000 = 0.000001 = 1/1000000 = ppm.

average usage mg/kg

maximum usage mg/kg

Dairy products, excluding products of category 02.0 (01.0) :

7.00000

35.00000

Fats and oils, and fat emulsions (type water-in-oil) (02.0) :

5.00000

25.00000

Edible ices, including sherbet and sorbet (03.0) :

10.00000

50.00000

Processed fruit (04.1) :

7.00000

35.00000

Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2) :

Confectionery (05.0) :

10.00000

50.00000

Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0) :

5.00000

25.00000

Bakery wares (07.0) :

10.00000

50.00000

Meat and meat products, including poultry and game (08.0) :

2.00000

10.00000

Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0) :

2.00000

10.00000

Eggs and egg products (10.0) :

Sweeteners, including honey (11.0) :

Salts, spices, soups, sauces, salads, protein products, etc. (12.0) :

5.00000

25.00000

Foodstuffs intended for particular nutritional uses (13.0) :

10.00000

50.00000

Non-alcoholic ("soft") beverages, excl. dairy products (14.1) :

5.00000

25.00000

Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2) :

Ready-to-eat savouries (15.0) :

20.00000

100.00000

Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0) :

5.00000

25.00000

safety references :

European Food Safety Athority(efsa) :

Flavor usage levels; Subacute, Subchronic, Chronic and Carcinogenicity Studies; Developmental / Reproductive Toxicity Studies; Genotoxicity Studies...

EPI System :

view

NLM Hazardous Substances Data Bank :

Cancer Citations :

NLM Developmental and Reproductive Toxicity :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WGK Germany :

pentadecane

(EINECS) number :

211-098-1

RTECS :

RZ1800000 for 629-62-9

chemidplus :

000629629

EPA/NOAA CAMEO :

hazardous materials

EPA Substance Registry Services :

629-62-9

dtp/nci :

172781

references :

pentadecane

fl. number :

01.054

NIST Chemistry WebBook :

3782864781

pubchem :

155712

Cosmetics :

Cosmetic uses :

perfuming agents

other :

CosIng :

cosmetic data

VCF-Online:

VCF Volatile Compounds in Food

synonyms :
N-	pentadecane
soluble in :
	alcohol
	water, 0.000076 mg/L @ 25C
insoluble in :
	water
natural occurrence in :
data page	alpinia galanga oil @ 1.90%
	aubergine - 0.00001 mg/kg
	butter - up to 2.30 mg/kg
data page	carnation absolute @ <0.01%
data page	cassie absolute @ 0.26%
data page	cerastium candidissimum corr. oil greece @ trace%
	cheese - up to 0.346 mg/kg
	chicken - 0.10 mg/kg
data page	costmary oil @ 0.36%
data page	dialium guineense wild.fruit oil france @ 4.80%
	egg boiled egg - up to 0.02 mg/kg
	fish raw fish - up to 0.03 mg/kg
data page	grapefruit oil c.p. russia @ 0.04%
data page	grapefruit oil c.p. russia @ 0.05%
data page	grapefruit oil c.p. russia @ 0.07%
data page	grapefruit oil c.p. russia @ 0.32%
	guinea hen - 0.029 mg/kg
data page	lecythis usitata miers. var. paraensis (ducke) r. kunth. flower oil brazil @ 0.10%
	licorice - trace amount
data page	lime oil expressed florida @ trace%
data page	lippia alnifolia schau. leaf oil brazil @ 0.70%
	mango - up to 0.40 mg/kg
	milk powdered milk - 0.014 mg/kg
	papaya - up to 0.01 mg/kg
data page	rose absolute morocco @ 0.10%
data page	rose oil otto bulgaria @ 0.70%
	strawberry - up to 0.05 mg/kg
data page	tagete oil CO2 extract @ 0.13%
	tamarind - 0.02 mg/kg
	tea - 0.10 mg/kg
data page	witch hazel leaf oil @ 0.10%

information only - not sold by The Good Scents Company.

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