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18999-28-5

Basic Information
CAS No.: 18999-28-5
Name: 2-Heptenoic acid
Article Data: 13
Molecular Structure:
Molecular Structure of 18999-28-5 (2-Heptenoic acid)
Formula: C7H12 O2
Molecular Weight: 128.171
Synonyms: RARECHEM AL BK 0163;TRANS-2-HEPTENOIC ACID;(2E)-2-Heptenoic acid;HEPT-2-ENOIC ACID;2-HEPTENOIC ACID;2-HEPTENOIC ACID 97%
EINECS: 242-738-8
Density: 0.968 g/cm3
Boiling Point: 226.6 °C at 760 mmHg
Flash Point: 133.4 °C
Appearance: colorless to pale yellow clear liquid
Safety: Moderately toxic by intraperitoneal and subcutaneous routes. When heated to decomposition it emits acrid smoke and fumes.
PSA: 37.30000
LogP: 1.81740
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Chemistry

Molecular Structure of 2-Heptenoic acid (CAS NO.18999-28-5):

EINECS: 242-738-8
IUPAC Name: (E)-Hept-2-enoic acid 
Molecular Formula: C7H12O2
Molecular Weight: 128.168980 g/mol
XLogP3-AA: 2.1
H-Bond Donor: 1
H-Bond Acceptor: 2
Canonical SMILES: CCCCC=CC(=O)O
Isomeric SMILES: CCCC/C=C/C(=O)O
InChI: InChI=1S/C7H12O2/c1-2-3-4-5-6-7(8)9/h5-6H,2-4H2,1H3,(H,8,9)/b6-5+
InChIKey: YURNCBVQZBJDAJ-AATRIKPKSA-N
Index of Refraction: 1.457
Molar Refractivity: 36.1 cm3
Molar Volume: 132.3 cm3
Surface Tension: 34 dyne/cm
Density: 0.968 g/cm3
Flash Point: 133.4 °C
Enthalpy of Vaporization: 51.02 kJ/mol
Boiling Point: 226.6 °C at 760 mmHg
Vapour Pressure: 0.0295 mmHg at 25 °C
Water Solubility: 2389 mg/L at 25 °C

Toxicity Data With Reference

1.    

ipr-mus LD50:1600 mg/kg

    JPPMAB    Journal of Pharmacy and Pharmacology. 21 (1969),85.
2.    

scu-mus LD50:1600 mg/kg

    JPPMAB    Journal of Pharmacy and Pharmacology. 21 (1969),85.

Safety Profile

Safety Information of 2-Heptenoic acid (CAS NO.18999-28-5):
RTECS: MJ9650000
Moderately toxic by intraperitoneal and subcutaneous routes. When heated to decomposition it emits acrid smoke and fumes.

Specification

  2-Heptenoic acid with CAS Registry Number of 18999-28-5 is also known as Hept-2-enoic acid ; (2E)-2-Heptenoic acid ;  2-Heptenoic acid , 97% ; Heptenoic acid .