CAS 10352-88-2 2-HEPTENOIC ACID molecular structure

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CAS RN: 10352-88-2

2-HEPTENOIC ACID

Product code: SSC-005080

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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

Pack sizes on record: 1g
Available purity: ≥95%
Inventory rows with stock: 0
Bulk packaging: confirmed by inquiry

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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 10352-88-2
Pack Size	Recorded Purity	Available Qty	Ship From	Inquiry
1g	≥95%	0 Out of Stock	Shenzhen	Inquiry

10352-88-2 / (E)-hept-2-enoic acid

Heptenoic acid | DTXSID6067090 | EINECS 246-912-4

Standard CAS: 10352-88-2 Multi CAS: Yes

Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS

10352-88-2

Multi CAS

Yes

Molecular Formula

C7H12O2

Molecular Weight

128.170000

Exact Mass

128.083730

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

Synonyms

Heptenoic acid DTXSID6067090 EINECS 246-912-4 RefChem:145717 DTXCID5037288

Physical Properties

Boiling Point

224.00 to 228.00 °C. @ 760.00 mm Hg

Density

0.968-0.978

Physical Description

Colourless liquid; Disagreeable rancid aroma

State

Liquid

Computed Properties

Structural Parameters

Heavy atom count

Fraction Csp3

0.57

Rotatable bonds

H-bond acceptors

H-bond donors

Molar refractivity

36.3

TPSA

37.3

LogP / Solubility

WLOGP

1.82

MLOGP

1.59

XLogP3

2.1

Consensus LogP

1.84

Log S (ESOL)

-1.52

Class (ESOL)

Soluble

Log S (Ali)

-1.92

Class (Ali)

Soluble

Log S (SILICOS-IT)

-2.48

Class (SILICOS-IT)

Moderately soluble

ADME

GI absorption

High

BBB permeant

Yes

P-gp substrate

CYP1A2 inhibitor

CYP2C19 inhibitor

CYP2C9 inhibitor

CYP2D6 inhibitor

CYP3A4 inhibitor

Log Kp (skin permeation)

-2.21

Drug-likeness / Medicinal Chemistry

Lipinski

Yes

Ghose

Veber

Yes

Egan

Yes

Muegge

Bioavailability score

0.55

Brenk alerts

Leadlikeness

Synthetic Accessibility

1.5

Safety & Transport

Pictogram(s)

Corrosive

Signal

Danger

GHS Hazard Statements

H290 (100%): May be corrosive to metals [Warning Corrosive to Metals] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]

Precautionary Statement Codes

P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501