botryodiplodin, 27098-03-9

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Name:	1-(5-hydroxy-4-methyloxolan-3-yl)ethanone
CAS Number:	27098-03-9	3D/inchi
Other(deleted CASRN):	52218-59-4
FDA UNII:	5G35Q22R8M
Nikkaji Web:	J16.997H
Beilstein Number:	2935786
XlogP3-AA:	-0.20 (est)
Molecular Weight:	144.17024000
Formula:	C7 H12 O3
BioActivity Summary:	listing
NMR Predictor:	Predict (works with chrome, Edge or firefox)

Category:natural substances and extractives

US / EU / FDA / JECFA / FEMA / FLAVIS / Scholar / Patent Information:

Google Scholar:	Search
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Google Scholar: with word "volatile"	Search
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Google Scholar: with word "odor"	Search
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Pubchem Patents:	Search
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NCBI:	Search

Physical Properties:

Assay:	95.00 to 100.00
Food Chemicals Codex Listed:	No
Boiling Point:	249.36 °C. @ 760.00 mm Hg (est)
Vapor Pressure:	0.004000 mmHg @ 25.00 °C. (est)
Flash Point:	214.00 °F. TCC ( 101.40 °C. ) (est)
logP (o/w):	0.571 (est)
Soluble in:
	water, 1e+006 mg/L @ 25 °C (est)

Organoleptic Properties:

Odor and/or flavor descriptions from others (if found).

Cosmetic Information:

None found

Suppliers:

None found

Safety Information:


Hazards identification

Classification of the substance or mixture
GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)
None found.
GHS Label elements, including precautionary statements

Pictogram

Hazard statement(s)
None found.
Precautionary statement(s)
None found.
Oral/Parenteral Toxicity:
unreported-mouse LD50 40 mg/kg Environmental Mutagenesis. Vol. 3, Pg. 287, 1981.
Dermal Toxicity:
Not determined
Inhalation Toxicity:
Not determined

Safety in Use Information:

Category:
natural substances and extractives
Recommendation for botryodiplodin usage levels up to:
	not for fragrance use.

Recommendation for botryodiplodin flavor usage levels up to:
	not for flavor use.

Safety References:

EPI System: View

AIDS Citations:Search

Cancer Citations:Search

Toxicology Citations:Search

EPA GENetic TOXicology:Search

EPA ACToR:Toxicology Data

EPA Substance Registry Services (SRS):Registry

Laboratory Chemical Safety Summary :33701

National Institute of Allergy and Infectious Diseases:Data

1-(5-hydroxy-4-methyloxolan-3-yl)ethanone

Chemidplus:0027098039

References:

	1-(5-hydroxy-4-methyloxolan-3-yl)ethanone
NIST Chemistry WebBook:	Search Inchi
Pubchem (cid):	33701
Pubchem (sid):	134996554

Other Information:

(IUPAC):	Atomic Weights of the Elements 2011 (pdf)
Videos:	The Periodic Table of Videos
tgsc:	Atomic Weights use for this web site
(IUPAC):	Periodic Table of the Elements
CHEMBL:	View
HMDB (The Human Metabolome Database):	HMDB36594
FooDB:	FDB015506
VCF-Online:	VCF Volatile Compounds in Food
ChemSpider:	View
Wikipedia:	View
EFSA Update of results on the monitoring of furan levels in food:	Read Report
EFSA Previous report: Results on the monitoring of furan levels in food:	Read Report
EFSA Report of the CONTAM Panel on provisional findings on furan in food:	Read Report

Potential Blenders and core components note

None Found

Potential Uses:

None Found

Occurrence (nature, food, other):note

botryodiplodia theobromae
Search Trop Picture

Synonyms:

	antibiotic PSX 1
	botrydiplodin
	botryodipolodin
	botyrodiplodin
	cytostipin
	ethanone, 1-(tetrahydro-5-hydroxy-4-methyl-3-furanyl)- (9CI)
2-	hydroxy-3-methyl-4-acetyl tetrahydrofuran
2-	hydroxy-3-methyl-4-acetyltetrahydrofuran
2-	hydroxy-3-methyl-4-acetyltetrahydrofurane
1-(5-	hydroxy-4-methyloxolan-3-yl)ethanone
	ketone, methyl tetrahydro-5-hydroxy-4-methyl-3-furyl
	methyltetrahydro-5-hydroxy-4-methyl-3-furyl-ketone
1-(	tetrahydro-5-hydroxy-4-methyl-3-furanyl)ethanone

Articles:

PubMed:Lasiojasmonates A-C, three jasmonic acid esters produced by Lasiodiplodia sp., a grapevine pathogen.

PubMed:Isolation and structural elucidation of eight new related analogues of the mycotoxin (-)-botryodiplodin from Penicillium coalescens.

PubMed:Soybean charcoal rot disease fungus Macrophomina phaseolina in Mississippi produces the phytotoxin (-)-botryodiplodin but no detectable phaseolinone.

PubMed:Acyclic Stereoselection in the Ortho Ester Claisen Rearrangement.

PubMed:The antibiotic PSX-1 produced by Penicillium stipitatum is identical with botryodiplodin.

PubMed:Absence of DNA breaks during repair of DNA-protein cross-links induced by the mycotoxin botryodiplodin in mammalian cells.

PubMed:Repair of DNA-protein cross-links induced by the mycotoxin botryodiplodin in mammalian cells.

PubMed:DNA-protein cross-linking by the mycotoxin, botryodiplodin, in mammalian cells.

PubMed:Relationships between the biological effects and chemical structure of the genotoxic mycotoxin, botryodiplodin.

PubMed:Effects of the mycotoxin botryodiplodin on mammalian cells in culture.

PubMed:Mutagenicity of the mycotoxin botryodiplodin in the Salmonella typhimurium/microsomal activation test.

PubMed:[Toxicological study on the metabolites of Penicillium carneo-lutescens].

PubMed:Immunosuppressive properties of the antibiotics cytostipin and vermiculine.

PubMed:Stereochemistry and synthesis of the antileukemic agent botryodiplodin.

PubMed:Botryodiplodin--a new antibiotic from Botryodiplodia theobromae. II. Production, isolation and biological properties.

Notes:

antibiotic with antileukemic activity; isolated from botryodiplodia theobromae pat.; has interesting property of turning the skin of the individual various shades of pink 2-3 hrs after application; toxic metabolite of penicillium carneo-lutescens. Mycotoxin prod. by Botryodiplodia theobromae, Penicillium carneoluteus and Penicillium roquefortii. Isol. from P. roquefortii infected corn silage

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botryodiplodin 2-hydroxy-3-methyl-4-acetyltetrahydrofuran

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botryodiplodin
2-hydroxy-3-methyl-4-acetyltetrahydrofuran