4-Methylpentanoic acid

Names

[ CAS No. ]:
646-07-1

[ Name ]:
4-Methylpentanoic acid

[Synonym ]:
Isocaproic acid
Pentanoic acid, 4-methyl-
QV2Y1&1
Valeric acid, 4-methyl-
4-Methylvaleric acid
EINECS 211-464-0
4-Methyl-n-valeric acid
MFCD00002803
4-Methylpentanoic acid

Chemical & Physical Properties

[ Density]:
0.9±0.1 g/cm3

[ Boiling Point ]:
201.0±0.0 °C at 760 mmHg

[ Melting Point ]:
-35 °C

[ Molecular Formula ]:
C₆H₁₂O₂

[ Molecular Weight ]:
116.158

[ Flash Point ]:
97.2±0.0 °C

[ Exact Mass ]:
116.083733

[ PSA ]:
37.30000

[ LogP ]:
1.66

[ Vapour Pressure ]:
0.1±0.8 mmHg at 25°C

[ Index of Refraction ]:
1.425

[ Stability ]:
Stable. Incompatible with strong bases, strong oxidizing agents.

[ Water Solubility ]:
INSOLUBLE

MSDS

Toxicological Information

CHEMICAL IDENTIFICATION

RTECS NUMBER :: NR2975000

CHEMICAL NAME :: Isohexanoic acid (mixed isomers)

CAS REGISTRY NUMBER :: 646-07-1

BEILSTEIN REFERENCE NO. :: 1741912

LAST UPDATED :: 199701

DATA ITEMS CITED :: 5

MOLECULAR FORMULA :: C6-H12-O2

MOLECULAR WEIGHT :: 116.18

WISWESSER LINE NOTATION :: QV2Y1&1

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :: Open irritation test

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

REFERENCE :: UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 2/4/1959

TYPE OF TEST :: Standard Draize test

ROUTE OF EXPOSURE :: Administration into the eye

SPECIES OBSERVED :: Rodent - rabbit

REFERENCE :: UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 2/4/1959 ** ACUTE TOXICITY DATA **

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Oral

SPECIES OBSERVED :: Rodent - rat

DOSE/DURATION :: 2050 mg/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 2/4/1959

TYPE OF TEST :: LD50 - Lethal dose, 50 percent kill

ROUTE OF EXPOSURE :: Administration onto the skin

SPECIES OBSERVED :: Rodent - rabbit

DOSE/DURATION :: 1050 uL/kg

TOXIC EFFECTS :: Details of toxic effects not reported other than lethal dose value

REFERENCE :: UCDS** Union Carbide Data Sheet. (Union Carbide Corp., 39 Old Ridgebury Rd., Danbury, CT 06817) Volume(issue)/page/year: 2/4/1959

Safety Information

[ Symbol ]:

GHS06

[ Signal Word ]:
Danger

[ Hazard Statements ]:
H311-H315

[ Precautionary Statements ]:
P280-P312

[ Personal Protective Equipment ]:
Eyeshields;Faceshields;full-face respirator (US);Gloves;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter

[ Hazard Codes ]:
C:Corrosive;Xn:Harmful;

[ Risk Phrases ]:
R21;R34;R38

[ Safety Phrases ]:
S36/37-S45-S36/37/39-S25

[ RIDADR ]:
UN 2810 6.1/PG 3

[ WGK Germany ]:
3

[ RTECS ]:
NR2975000

[ Packaging Group ]:
III

[ Hazard Class ]:
8

[ HS Code ]:
29159080

Precursor & DownStream

Precursor

4-Methyl-1-pentanol
1-Bromopentane
β-Propiolactone
ISOPROPYLMAGNESIUM CHLORIDE
carbon monoxide
ISOAMYLTHIOL
4-methylpent-3-enoic acid
tert-Butyl acetate
5-isobutyl-2,2-dimethyl-1,3-dioxane-4,6-dione
3-Methylbutanoic acid

DownStream

Pentanamide, 4-methyl-
Hexanoyl chloride
UNII:LW5786QCKT
1-(4-methoxyphenyl)-4-methylpentan-1-one
Sulfurous Acid
S-2--Bromo-4-methylvaleric acid
methyl 4-methyl valerate
DL-Leucine, hydrochloride
2(3H)-Furanone,dihydro-5,5-dimethyl-
4-hydroxy-4-methylpentanoic acid

Customs

[ HS Code ]: 2915900090

[ Summary ]:
2915900090 other saturated acyclic monocarboxylic acids and their anhydrides, halides, peroxides and peroxyacids; their halogenated, sulphonated, nitrated or nitrosated derivatives VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:5.5% General tariff:30.0%

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