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Home> Encyclopedia >   /  Organic Intermediates  /  Agrochemicals  /  Pharmaceuticals and Biochemicals  /  Custom Manufacturing  /  Flavour & Fragrance
109-52-4 structure

valeric acid

Iupac Name:pentanoic acid
CAS No.:109-52-4
EINECS(EC#): 203-677-2
Molecular Weight:102.13200
Molecular Formula:C5H10O2 (isomer)
2. 3D Conformer
3. Properties
3.1 Appearance
Clear, pale beige liquid
3.2 Density
0.939g/mLat 25°C(lit.)
3.3 Melting Point
−20-−18°C(lit.)
3.4 Boiling Point
110-111°C10mm Hg(lit.)
3.5 Vapour
0.452mmHg at 25°C
3.6 Refractive Index
n20/D 1.408(lit.)
3.7 Flash Point
192°F
3.8 Solubility
10-50 mg/ml ( soluble in ethanol, ethyl ether)
3.9 Color/Form
Colorless liquid
3.10 Stability
Stable under normal temperatures and pressures.
3.10 Stability
3.11 HS Code
2915600000
3.12 Storage temp
Keep away from sources of ignition. Store in a cool, dry, well-ventilated area away from incompatible substances. Keep containers tightly closed.
3.13 Spectral properties
Index of refraction: 1.4086 at 20 degC/D
SADTLER REF NUMBER: 304 (IR, PRISM); 10844 (IR, GRATING)
IR: 1275 (Coblentz Society Spectral Collection)
NMR: 5995 (Sadtler Research Laboratories Spectral Collection)
MASS: 1196 (NIST/EPA/MSDC Mass Spectral Database, 1990 Version)
4. Safety and Handling
4.1 Hazard Codes
C
4.1 Risk Statements
R34; R52/53
4.2 Safety Statements
S26-S36-S45-S61
4.3 HazardClass
8
4.3 Safety
Hazard Codes:C
Risk Statements:34-52/53
34:Causes burns
52/53:Harmful to aquatic organisms, may cause long-term adverse effects in the aquatic environment
Safety Statements:26-36-45-61
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
61:Avoid release to the environment. Refer to special instructions safety data sheet
RIDADR:UN 3265 8/PG 3
WGK Germany:1
HazardClass:8
PackingGroup:III
HS Code:29156090
Hazardous Substances Data:109-52-4(Hazardous Substances Data)
4.4 Toxicity
Corrosive. Very destructive to tissues of the mucous membranes, upper respiratory tract, eyes, and skin. Symptoms may include burning sensation, coughing, wheezing, laryngitis, shortness of breath, nausea and vomiting. Extremely destructive to skin. May be absorbed through the skin.
4.5 PackingGroup
III
4.6 Cleanup Methods
Collect leaking liquid in covered containers. Wash away spilled liquid with plenty of water. Do NOT let this chemical enter the environment.
4.6 Transport
UN 3265 8/PG 3
4.7 Fire Potential
Combustible liquid.
4.8 Formulations/Preparations
Grades: Technical; reagent.
4.9 Exposure Standards and Regulations
Pentanoic acid is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.
4.10 Other Preventative Measures
Strict precautions are necessary in handling ... any skin or eye splashes irrigated with copious amounts of water. /Saturated monocarboxylic acids/
4.11 Specification

clear colorless to pale yellow liquid
usageEng:Sex attractant of the sugar beet wireworm, Limonius californicus.1
Safety Statements:26-36-45-61
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
45:In case of accident or if you feel unwell, seek medical advice immediately (show label where possible)
61:Avoid release to the environment. Refer to special instructions safety data sheet
4.12 Octanol/Water Partition Coefficient
log Kow = 1.39
4.13 Disposal Methods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

H412 Harmful to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

P273 Avoid release to the environment.

Response

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Computational chemical data
  • Molecular Weight:102.13200g/mol
  • Molecular Formula:C5H10O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.4
  • Exact Mass:102.068
  • Monoisotopic Mass:102.068
  • Complexity:59.1
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:7
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACACAgAACCAAAAgAI AACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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