25503-90-6 | 1-Acetylpiperidine-4-carboxylic acid

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25503-90-6

1-Acetylpiperidine-4-carboxylic acid

Synonyms

1-Acetylpiperidine-4-carboxylic acid
25503-90-6
1-Acetyl-4-piperidinecarboxylic acid
1-acetyl-4-piperidine carboxylic acid
4-Piperidinecarboxylic acid, 1-acetyl-

Molecular Formula

C₈H₁₃NO₃

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science

Identifying information of the product such as name, CAS number, structure or description

Additional details

description

Approx. quantity, purity, specifications, monthly order or one-off etc

Molecular Formula

C₈H₁₃NO₃

Iupac Name

1-acetylpiperidine-4-carboxylic acid

Canonical Smiles

CC(=O)N1CCC(CC1)C(=O)O

StdInChi

InChI=1S/C8H13NO3/c1-6(10)9-4-2-7(3-5-9)8(11)12/h7H,2-5H2,1H3,(H,11,12)

StdInChiKey

WFCLWJHOKCQYOQ-UHFFFAOYSA-N

Appearance

White Solid

Molecular Weight

171.19

Exact Mass

171.08954328

Average Mass

171.194 Da

Monoisotopic Mass

171.08954328

Boiling Point

374.0±35.0 °C at 760 mmHg

Experimental Boiling Point

374 °C

Experimental Melting Point

184 °C

Flash Point

180.0±25.9 °C

Density

1.2±0.1 g/cm³

Vapour Pressure

0.0±1.8 mmHg at 25°C

Enthalpy of Vaporization

68.2±6.0 kJ/mol

Refractive Index

1.507

Molar Refractivity

41.9±0.3 cm³

Polar Surface Area

57.6 Å²

Polarizability

16.6±0.5 10^-24cm³

Surface Tension

48.7±3.0 dyne/cm

Molar Volume

141.0±3.0 cm³

Experimental Logp

-0.278

xLogP3AA

-0.3

Acd LogP

-0.28

Acd LogD Ph55

-1.26

Acd Bcf Ph55

1.00

Acd Koc Ph55

1.53

Acd LogD Ph74

-3.06

Acd Bcf Ph74

1.00

Acd Koc Ph74

1.00

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Heavy Atom Count

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently Bonded Unit Count

H Bond Acceptors

H Bond Donors

Freely Rotating Bonds

Rule of 5 Violations

Formal Charge

Complexity

195

Compound is Canonicalized

Yes

Irritant

Hazard Statements

H302: Harmful if swallowed

Hazard Class

Acute toxicity, oral

Hazard Categories

Category 4, Warning

H315: Causes skin irritation

Hazard Class

Skin corrosion/irritation

Hazard Categories

Category 2, Warning

H317: May cause an allergic skin reaction

Hazard Class

Sensitization, Skin

Hazard Categories

Category 1, 1A, 1B, Warning

H319: Causes serious eye irritation

Hazard Class

Serious eye damage/eye irritation

Hazard Categories

Category 2A, Warning

H335: May cause respiratory irritation

Hazard Class

Specific target organ toxicity, single exposure
Respiratory tract irritation

Hazard Categories

Category 3, Warning

Precautionary Statements

General Statements

P101: If medical advice is needed, have product container or label at hand.
P102: Keep out of reach of children.
P103: Read carefully and follow all instructions.

Disposal Statements

P501: Dispose of contents/container to ...

Prevention Statements

P264: Wash hands [and …] thoroughly after handling.
P270: Do not eat, drink or smoke when using this product.
P280: Wear protective gloves/protective clothing/eye protection/face protection/hearing protection/...
P261: Avoid breathing dust/fume/gas/mist/vapors/spray.
P272: Contaminated work clothing should not be allowed out of the workplace.
P264+P265: Wash hands [and …] thoroughly after handling. Do not touch eyes.
P271: Use only outdoors or in a well-ventilated area.

Response Statements

P301+P317: IF SWALLOWED: Get medical help.
P330: Rinse mouth.
P302+P352: IF ON SKIN: wash with plenty of water/...
P321: Specific treatment (see ... on this label).
P332+P317: If skin irritation occurs: Get medical help.
P362+P364: Take off contaminated clothing and wash it before reuse.
P333+P313: (Obsolete) IF SKIN irritation or rash occurs: Get medical advice/attention.
P305+P351+P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses if present and easy to do - continue rinsing.
P337+P317: If eye irritation persists: Get medical help.
P304+P340: IF INHALED: Remove person to fresh air and keep comfortable for breathing.
P319: Get medical help if you feel unwell.

Storage Statements

P403+P233: Store in a well-ventilated place. Keep container tightly closed.
P405: Store locked up.

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