3,7-二甲基-6-辛酸

Description

3,7-Dimethyl-6-octenoic acid is identified by CAS 502-47-6, molecular formula C10H18O2 and molecular weight 170.13 g/mol. UNII 1JJT408R87; ChEBI 80507; InChIKey GJWSUKYXUMVMGX-UHFFFAOYSA-N. Boiling Point: 121.00 to 122.00 °C. @ 1.00 mm Hg; Boiling Point: 121-122 °C (1 mm Hg); Melting Point: 257 °C.

Identification

CAS Registry Number	502-47-6
PubChem CID	10402
Molecular formula	C10H18O2
Molecular weight	170.13 g/mol
IUPAC name	3,7-dimethyloct-6-enoic acid
InChIKey	GJWSUKYXUMVMGX-UHFFFAOYSA-N
UNII (FDA)	1JJT408R87
ChEBI ID	CHEBI:80507
FEMA number	3142
JECFA number	1221

Computed Descriptors

Molecular Weight	170.25
XLogP3	3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	170.130679813
Monoisotopic Mass	170.130679813
Topological Polar Surface Area	37.3
Heavy Atom Count	12
Formal Charge	0

Physical & Chemical Properties

Boiling Point	121.00 to 122.00 °C. @ 1.00 mm Hg
Boiling Point	121-122 °C (1 mm Hg)
Melting Point	257 °C
Density	0.920-0.926 (20 °C)
Refractive Index	1.455-1.462

Physical description & handling notes

• Liquid; [Sigma-Aldrich MSDS]
• Solid
• Colourless liquid; smokey, whisky aroma
• slightly
• Insoluble in glycerol, water; soluble in most fixed oils, propylene glycol
• soluble (in ethanol)

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Floral No safety concern at current levels of intake when used as a flavouring agent

GHS Hazard Classification

Reported hazard statements	H311

Documented Uses

• Used as a flavoring agent; [FDA]
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• 6-Octenoic acid, 3,7-dimethyl-: ACTIVE

Synonyms

Citronellic acid; 3,7-dimethyloct-6-enoic acid; 502-47-6; 3,7-Dimethyl-6-octenoic acid; Rhodinolic acid; Rhodinic Acid; 6-OCTENOIC ACID, 3,7-DIMETHYL-; FEMA No. 3142; DTXSID1047106; 1JJT408R87; DTXCID9027106; CHEBI:80507; RefChem:577476; 207-939-7; Citronellate; 57030-77-0

Frequently Asked Questions

What are the CAS number and molecular formula of 3,7-Dimethyl-6-octenoic acid?

CAS 502-47-6; molecular formula C10H18O2; molecular weight 170.13 g/mol.

What other names is 3,7-Dimethyl-6-octenoic acid known by?

Citronellic acid, 3,7-dimethyloct-6-enoic acid, 502-47-6, 3,7-Dimethyl-6-octenoic acid, Rhodinolic acid, Rhodinic Acid.

What is the regulatory status of 3,7-Dimethyl-6-octenoic acid?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is 3,7-Dimethyl-6-octenoic acid classified as hazardous?

Hazard statements reported: H311.

What are the key physical properties of 3,7-Dimethyl-6-octenoic acid?

Boiling Point: 121.00 to 122.00 °C. @ 1.00 mm Hg; Boiling Point: 121-122 °C (1 mm Hg); Melting Point: 257 °C; Density: 0.920-0.926 (20 °C).

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.