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99-66-1 structure

Iupac Name:2-propylpentanoic acid
CAS No.:99-66-1
Molecular Weight:144.214
Molecular Formula:NA2SE (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1S/C8H16O2/c1-3-5-7(6-4-2)8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChkey
NIJJYAXOARWZEE-UHFFFAOYSA-N
Canonical Smiles
CCCC(CCC)C(=O)O
Properties
Melting Point
120 - 130 C
Refractive Index
1.424-1.426
Flash Point
103.8ºC
Color/Form
white
HS Code
29159080
Storage temp
2-8°C
Safety and Handling
Risk Statements
R22;R36/37/38
Safety Statements
S26
HazardClass
8
Hazard Note
H302; H315; H319; H335; H360
Safety
Hazard Codes XnRisk Statements 22Safety Statements 36RIDADR UN 2811 6.1/PG 3 WGK Germany 3 RTECS YN7110000 F 3-10
PackingGroup
III
Transport
20
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE INDIVIDUAL INTERMEDIATE_USE_ONLY view >
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
DuPont Nutrition Biosciences ApS 2011
Chemische Fabrik Berg GmbH 2012
Katwijk Chemie BV 2010
more >
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin irritation, Category 2

Serious eye damage, Category 1

Reproductive toxicity, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H318 Causes serious eye damage

H360 May damage fertility or the unborn child

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

P201 Obtain special instructions before use.

P202 Do not handle until all safety precautions have been read and understood.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

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

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

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

P310 Immediately call a POISON CENTER/doctor/\u2026

P308+P313 IF exposed or concerned: Get medical advice/ attention.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:144.214g/mol
  • Molecular Formula:NA2SE
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.8
  • Exact Mass:144.115
  • Monoisotopic Mass:144.115
  • Complexity:93.4
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3A^2
  • Heavy Atom Count:10
  • 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: AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAI AACQCAAAAAAAAAAAAAEAAAAAABIAAAAAQAAEAAAAAAGIgAAOAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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  • Tel:
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