CAS 30964-00-2 6-Heptynoic acid (HCID 4377950)

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Basic information

CAS: 30964-00-2
Standard SMILES: C#CCCCCC(=O)O
InChIKey: OFCPMJGTZUVUSM-UHFFFAOYSA-N
Molecular formula: C7H10O2
Average molar mass: 126.15 g/mol
Monoisotopic mass: 126.06807956

Overview

6-heptynoic acid is a medium-chain fatty acid.

Names & identifiers

Preferred name: 6-Heptynoic acid
IUPAC: hept-6-ynoic acid
English name: 6-Heptynoic acid
Molecular formula: C7H10O2
Molecular weight: 126.15

Names & synonyms

6-Heptynoic acid30964-00-2DTXSID40402600RefChem:543308DTXCID30353455628-994-7hept-6-ynoic acid6-HeptynoicAcidMFCD002394306-Heptynoic acid, 90%OFCPMJGTZUVUSM-UHFFFAOYSA-GEO-02852

Show more names

hept-6-ynoicaciHeptynoicAcid,6-TIMTEC-BB SBB0087976-Heptynoic acid 90%6-HEPTYNOIC ACID 97+%6-HEPTYNOIC ACID, 90+%5-hexynecarboxylic acid6-Heptynoic acid - [H43713]

LMFA01030490GS-3709BP-29683HeptynoicacidSCHEMBL9407A820669orb3022046SCHEMBL3104532

Database identifiers

CAS: 30964-00-2
PubChem CID: 4377950
DTXSID: DTXSID40402600
ChEBI: CHEBI:184202
EC Number: 628-994-7
Nikkaji: J1.424.603G

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 129

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]

Physicochemical properties

Melting point: 22 °C · 22°C
Boiling point: 93 · 93-94 °C/1 mmHg (lit.)
Density: 0.997 g/mL · 0.997 g/mL at 25 °C (lit.)
refractive index: 20 · n20/D 1.451(lit.)
Flash point: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
solubility: Miscible with dimethylformamide.
pka: 4.69 · 4.69±0.10(Predicted)
form: Oil
color: Colourless to Light Yellow
BRN: 1747024 · 1747024
InChI: InChI=1S/C7H10O2/c1-2-3-4-5-6-7(8)9/h1H,3-6H2,(H,8,9)
InChIKey: OFCPMJGTZUVUSM-UHFFFAOYSA-N

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

F: 10-23
PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
ridadr: UN 3265 8/PG 3
hs_code: 29161900
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H314
Limited Quantities: 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Skin Corr. 1B

Chemistry & industry

Applications · 2 items

Uses6-Heptynoic acid is used as a precursor for the the preparation of boradiazaindacenes (BODIPY dyes) by reacting with oxalylchloirde. It is used to prepare 4,4-difluoro-8-(hept-6-yne)-3,5-di(2-(4-methoxyphenyl))-4-bora-3a,4a-diaza-sindacene by reacting with 2-(4-methoxyphenyl)-1H-pyrrole.

General Description6-Heptynoic acid is an alkynoic acid with an acetylene bond. It undergoes condensation with various pyrroles to afford optical diverse fluorescent dyes with a terminal alkyne.