3-methyl hexane 589-34-4

3-methyl hexane

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IUPAC name :

3-methylhexane

InChI :

InChI=1/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3

InChIKey :

VLJXXKKOSFGPHI-UHFFFAOYAV

SMILES :

CCCC(C)CC

cas number :	589-34-4
(EINECS) number :	209-643-3
beilstein number :	1718739
fl. number :	01.050
molar refractivity :	34.43 ± 0.3 cm3
parachor :	308.0 ± 4.0 cm3
index of refraction :	1.392 ± 0.02
surface tension :	20.6 ± 3.0 dyne/cm
density :	0.693 ± 0.06 g/cm3
polarizability :	13.65 ± 0.5 10-24cm3
XlogP :	4.30
molecular weight :	100.2019400 (IUPAC)
formula :	C7 H16
NMR Predictor :	Predict

export tariff code :

2901.10.5000

fda reg :

unspecified

Suppliers :

Sigma-Aldrich-Aldrich :

3-Methylhexane
99%

organoleptics :

properties :

appearence :

colorless clear liquid

assay :

95.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.68400 to 0.69000 @ 25.00 °C.

pounds per gallon - calc. :

5.692 to 5.741

refractive index :

1.38500 to 1.39100 @ 20.00 °C.

melting point :

-120.00 to -119.00 °C. @ 760.00 mm Hg

boiling point :

89.00 to 92.00 °C. @ 760.00 mm Hg

vapor pressure :

61.50000 mm/Hg @ 25.00 °C.

vapor density :

3.46 ( Air = 1 )

flash point :

30.00 °F. TCC ( -1.11 °C. )

logP (o/w) :

3.71

safety :

most important hazard(s) :

Xn N - Harmful, Dangerous for the environment.

R 11 - Highly flammable.
R 38 - Irritating to skin.
R 50/53 - Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
R 65 - Harmful: may cause lung damage if swallowed.
R 67 - Vapours may cause frowsiness and dizziness.
S 02 - Keep out of the reach of children.
S 09 - Keep container in a well-ventilated place.
S 16 - Keep away from sources of ignition - No Smoking.
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 33 - Take precautionary measures against static discharge.
S 37/39 - Wear suitable gloves and eye/face protection.
S 60 - This material and its container must be disposed of as hazardous waste.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.
S 62 - If swallowed, do not induce vomiting: seek medical advice immediately and show this container or label.

Oral Toxicity(LD50) :

Not determined

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

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

0.061 (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 3-methyl hexane usage levels up to :

not for fragrance use.

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