2,5-xylenol 95-87-4

2,5-xylenol

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IUPAC name :

2,5-dimethylphenol

InChI :

InChI=1/C8H10O/c1-6-3-4-7(2)8(9)5-6/h3-5,9H,1-2H3

InChIKey :

NKTOLZVEWDHZMU-UHFFFAOYAH

SMILES :

CC1=CC(=C(C=C1)C)O

cas number :	95-87-4
(EINECS) number :	202-461-5
eu annex :	604-006-00-X
beilstein number :	1099260
fema number :	3595
coe number :	537
jecfa number :	706
fl. number :	04.019
molar refractivity :	37.78 ± 0.3 cm3
parachor :	297.5 ± 4.0 cm3
index of refraction :	1.540 ± 0.02
surface tension :	37.2 ± 3.0 dyne/cm
density :	1.014 ± 0.06 g/cm3
polarizability :	14.97 ± 0.5 10-24cm3
XlogP :	2.30
molecular weight :	122.1644000 (IUPAC)
formula :	C8 H10 O
BioActivity Analysis :	69227
NMR Predictor :	Predict

export tariff code :

2907.14.0000

fda reg :

unspecified

Suppliers :

Penta :

2,5-xylenol

SAFC Global® :

2,5-Xylenol
≥99%, Kosher
Odor: medicinal; sweet

organoleptics :

odor type :

phenolic

odor strength :

medium ,
recommend smelling in a 0.10 % solution or less

odor description:
at 0.10 % in propylene glycol.

sweet naphthyl phenolic smoke bacon

odor description:

Sweet, naphthyl, phenolic, smoke, bacon and Iysol-like
Mosciano, Gerard P&F 15, No. 1, 19, (1990)

taste description:
at 10.00 ppm.

Musty, chemical, stringent and phenolic
Mosciano, Gerard P&F 15, No. 1, 19, (1990)

properties :

appearence :

white to tan crystals

assay :

99.00 to 100.00 %

Food Chemicals Codex Listed :

specific gravity :

0.97100 @ 25.00 °C.

melting point :

75.00 to 77.00 °C. @ 760.00 mm Hg

boiling point :

211.00 to 212.00 °C. @ 760.00 mm Hg

flash point :

> 230.00 °F. TCC ( > 110.00 °C. )

logP (o/w) :

2.33

safety :

most important hazard(s) :

T N - Toxic, Dangerous for the environment.

R 24/25 - Toxic in contact with skin and if swallowed.
R 34 - Causes burns.
R 51/53 - Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.
S 01/02 - Keep locked up and out of the reach of children.
S 20/21 - When using do not eat, drink or smoke.
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 36/37/39 - Wear suitable clothing, gloves and eye/face protection.
S 45 - In case of accident or if you feel unwell seek medical advice immediately.
S 61 - Avoid release to the environment. Refer to special instructions/safety data sheet.

Oral Toxicity(LD50) :

Oral-Rat    444.00  mg/kg

Oral-Rabbit    938.00  mg/kg

Oral-Mouse    383.00  mg/kg

Dermal Toxicity(LD50) :

Not determined

Inhalation Toxicity(LC50) :

Not determined

safety in use :

Category :

flavor and fragrance agents

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

0.49 (μg/capita/day)

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

0.03 (μg/capita/day)

recommendation for 2,5-xylenol flavor usage levels up to :

10.0000 ppm in the flavor.

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 :

Chemical Carcinogenesis Research Information System :

Cancer Citations :

Toxicology Citations :

Env. Mutagen Info. Center :

National Toxicology Program :

Canada Domestic Sub. List :

Yes

EPA Chem. Sub. Inventory :

Yes

WISER :

UN 2261

WGK Germany :

2,5-dimethylphenol

(EINECS) number :

202-461-5

RTECS :

ZE5775000 for cas# 95-87-4

chemidplus :

000095874

EPA/NOAA CAMEO :

hazardous materials

EPA Substance Registry Services :

95-87-4

dtp/nci :

2599

references :

2,5-dimethylphenol

fl. number :

04.019

jecfa number :

706

NIST Chemistry WebBook :

769052725

pubchem :

150318

Cosmetics :

Cosmetic uses :

perfuming agents

other :

CosIng :

cosmetic data

VCF-Online:

VCF Volatile Compounds in Food

FDA Everything Added to Food in the United States (EAFUS)

View

synonyms :
2,5-	dimethyl phenol
3,6-	dimethyl phenol
1,4-	dimethyl-2-hydroxybenzene
2,5-	dimethylphenol
1-	hydroxy-2,5-dimethyl benzene
soluble in :
	alcohol
	water, 3540 mg/L @ 25C
insoluble in :
	water
potential blenders : note
	anisole	FL/FR
	benzoin absolute sumatra	FL/FR
	benzyl alcohol	FL/FR
	betel leaf oil	CS
dextro-	camphor	FL/FR
	cardamom oleoresin	FL
	chavicol	FL
	clocimum oil india	CS
meta-	cresol	CS
ortho-	cresol	CS
para-	cresol	FL/FR
ortho-	cresyl acetate	FL
para-	cresyl acetate	FL/FR
ortho-	cresyl isobutyrate	FL/FR
	cresyl notes
2,4-	dihydroxybenzoic acid	FL
2,6-	dimethoxy-4-vinyl phenol	FL
1,2-	dimethoxybenzene	FL/FR
	dimethyl anthranilate	FL/FR
2,3-	dimethyl benzofuran	FL
para-alpha-	dimethyl styrene	FL/FR
2,6-	dimethyl thiophenol	FL
	diphenyl oxide	FL/FR
2-	ethoxythiazole	FL
4-	ethyl guaiacol	FL/FR
para-	ethyl phenol	FL
	guaiacol	FL/FR
	guaiacyl acetate	FL/FR
3-	hexanol	FL/FR
2'-	hydroxyacetophenone	FL/FR
4-	hydroxybenzoic acid	FL
	marjoram oleoresin	FL
	mate absolute	FL/FR
2'-	methoxyacetophenone	FL/FR
	methyl benzoate	FL/FR
3-	methyl crotonic acid	FL
3-	methyl cyclohexanone	FL
4-	methyl guaiacol	FL/FR
4-	methyl salicylaldehyde	FL
	methyl thiophene thiol	FL
4-	methyl-2,6-dimethoxyphenol	FL/FR
	nutty cyclohexenone	FL/FR
	oakmoss concrete	FR
3-	penten-2-one	FL
(R)-(-)-alpha-	phellandrene	FL/FR
	phenyl pyruvic acid	FL/FR
	phthalide	FL/FR
	piperitenone	FL/FR
2-	propyl phenol	FL/FR
2-iso	propyl phenol	FL/FR
4-	propyl phenol	FL/FR
	pyroligneous acids	FL/FR
	sage oleoresin	FL
	savory oil summer	FL/FR
	savory oil winter	FL
	sea resorcylate	FR
	seaweed absolute	FL/FR
	thioguaiacol	FL
beta-	thujaplicin	FR
meta-	tolyl aldehyde	FL/FR
para-	tolyl aldehyde	FL/FR
	tyramine	FL
	vanillyl alcohol	FL/FR
	vanillyl ethyl ether	FL/FR
	verymoss	FR
4-	vinyl phenol	FL
2,3-	xylenol	FL/FR
2,6-	xylenol	FR
	zingerone	FL/FR
potential uses :
	bacon
	smoke
natural occurrence in : note
	coffee

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